3-(6-chloro-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(5-chloro-4-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-cyclopropyl-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dichloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dicyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one

C133H161Cl5N18O12S — CID 160541308

IUPAC3-(6-chloro-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(5-chloro-4-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-cyclopropyl-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dichloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dicyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
SMILESCC(CC(=O)N1C2CC3CC1CC(C(N)=O)(C3)C2)c1nc2ccc(Cl)cc2s1.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2ncc(C3CC3)c(C3CC3)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2ncc(Cl)c(C3CC3)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2ncc(Cl)c(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1nc2ccc(C3CC3)cc2[nH]1.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C26H33N3O2.C23H28ClN3O2.C23H29N3O2.C21H24ClN3O2S.C20H23Cl2N3O2.C20H24ClN3O2/c1-14(6-22(30)29-18-7-15-8-19(29)11-26(31,9-15)10-18)20-12-27-25-24(20)23(17-4-5-17)21(13-28-25)16-2-3-16;1-12(17-10-25-22-21(17)20(14-2-3-14)18(24)11-26-22)4-19(28)27-15-5-13-6-16(27)9-23(29,7-13)8-15;1-13(22-24-19-5-4-16(15-2-3-15)9-20(19)25-22)6-21(27)26-17-7-14-8-18(26)12-23(28,10-14)11-17;1-11(19-24-16-3-2-13(22)7-17(16)28-19)4-18(26)25-14-5-12-6-15(25)10-21(8-12,9-14)20(23)27;1-10(14-8-23-19-17(14)18(22)15(21)9-24-19)2-16(26)25-12-3-11-4-13(25)7-20(27,5-11)6-12;1-11(19-22-16-3-2-13(21)7-17(16)23-19)4-18(25)24-14-5-12-6-15(24)10-20(26,8-12)9-14/h12-19,31H,2-11H2,1H3,(H,27,28);10-16,29H,2-9H2,1H3,(H,25,26);4-5,9,13-15,17-18,28H,2-3,6-8,10-12H2,1H3,(H,24,25);2-3,7,11-12,14-15H,4-6,8-10H2,1H3,(H2,23,27);8-13,27H,2-7H2,1H3,(H,23,24);2-3,7,11-12,14-15,26H,4-6,8-10H2,1H3,(H,22,23)
InChIKeyQWVBDAZEKFCBRO-UHFFFAOYSA-N
MW2413.20 g/mol
LogP25.02
Rot. Bonds23

About 3-(6-chloro-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(5-chloro-4-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-cyclopropyl-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dichloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dicyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one

3-(6-chloro-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(5-chloro-4-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-cyclopropyl-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dichloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dicyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (PubChem CID 160541308) has the molecular formula C133H161Cl5N18O12S and a molecular weight of 2413.20 g/mol. Its IUPAC name is 3-(6-chloro-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(5-chloro-4-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-cyclopropyl-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dichloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dicyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one.

Molecular Properties

Compound Name3-(6-chloro-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(5-chloro-4-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-cyclopropyl-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dichloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dicyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
PubChem CID160541308
Molecular FormulaC133H161Cl5N18O12S
Molecular Weight2413.20 g/mol
Exact Mass2409.07
IUPAC Name3-(6-chloro-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(5-chloro-4-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-cyclopropyl-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dichloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dicyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
SMILESCC(CC(=O)N1C2CC3CC1CC(C(N)=O)(C3)C2)c1nc2ccc(Cl)cc2s1.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2ncc(C3CC3)c(C3CC3)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2ncc(Cl)c(C3CC3)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2ncc(Cl)c(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1nc2ccc(C3CC3)cc2[nH]1.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C26H33N3O2.C23H28ClN3O2.C23H29N3O2.C21H24ClN3O2S.C20H23Cl2N3O2.C20H24ClN3O2/c1-14(6-22(30)29-18-7-15-8-19(29)11-26(31,9-15)10-18)20-12-27-25-24(20)23(17-4-5-17)21(13-28-25)16-2-3-16;1-12(17-10-25-22-21(17)20(14-2-3-14)18(24)11-26-22)4-19(28)27-15-5-13-6-16(27)9-23(29,7-13)8-15;1-13(22-24-19-5-4-16(15-2-3-15)9-20(19)25-22)6-21(27)26-17-7-14-8-18(26)12-23(28,10-14)11-17;1-11(19-24-16-3-2-13(22)7-17(16)28-19)4-18(26)25-14-5-12-6-15(25)10-21(8-12,9-14)20(23)27;1-10(14-8-23-19-17(14)18(22)15(21)9-24-19)2-16(26)25-12-3-11-4-13(25)7-20(27,5-11)6-12;1-11(19-22-16-3-2-13(21)7-17(16)23-19)4-18(25)24-14-5-12-6-15(24)10-20(26,8-12)9-14/h12-19,31H,2-11H2,1H3,(H,27,28);10-16,29H,2-9H2,1H3,(H,25,26);4-5,9,13-15,17-18,28H,2-3,6-8,10-12H2,1H3,(H,24,25);2-3,7,11-12,14-15H,4-6,8-10H2,1H3,(H2,23,27);8-13,27H,2-7H2,1H3,(H,23,24);2-3,7,11-12,14-15,26H,4-6,8-10H2,1H3,(H,22,23)
InChIKeyQWVBDAZEKFCBRO-UHFFFAOYSA-N
XLogP25.02
TPSA422.39 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002413.20
LogP ≤ 525.02
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Analyze 3-(6-chloro-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(5-chloro-4-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-cyclopropyl-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dichloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dicyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one with MolForge

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Related Compounds

3-(4-cyclopropyl-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
CID 163758311
3-(4-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
CID 118073240
2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbaldehyde
CID 123927021
1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one
CID 71696537
3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
CID 118082146
3-[4-cyclopropyl-1-(2-hydroxyethyl)indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
CID 71696532
2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(6-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-thiophen-2-ylpropan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methyl-3-(4-methylbenzotriazol-1-yl)pentan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-propyl-1H-indol-3-yl)propan-1-one
CID 158024225
2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid
CID 71696274
3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid
CID 119086695
3-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one
CID 129113979
3-cyclopropyl-3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one
CID 71695634
1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)-3-phenylpropan-1-one
CID 71696464

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(5-chloro-4-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-cyclopropyl-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dichloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dicyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The IUPAC name of 3-(6-chloro-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(5-chloro-4-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-cyclopropyl-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dichloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dicyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (CID 160541308) is 3-(6-chloro-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(5-chloro-4-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-cyclopropyl-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dichloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dicyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one.
What is the SMILES notation for 3-(6-chloro-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(5-chloro-4-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-cyclopropyl-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dichloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dicyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The canonical SMILES for 3-(6-chloro-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(5-chloro-4-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-cyclopropyl-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dichloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dicyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is CC(CC(=O)N1C2CC3CC1CC(C(N)=O)(C3)C2)c1nc2ccc(Cl)cc2s1.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2ncc(C3CC3)c(C3CC3)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2ncc(Cl)c(C3CC3)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2ncc(Cl)c(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1nc2ccc(C3CC3)cc2[nH]1.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 3-(6-chloro-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(5-chloro-4-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-cyclopropyl-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dichloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dicyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The InChIKey is QWVBDAZEKFCBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2.C23H28ClN3O2.C23H29N3O2.C21H24ClN3O2S.C20H23Cl2N3O2.C20H24ClN3O2/c1-14(6-22(30)29-18-7-15-8-19(29)11-26(31,9-15)10-18)20-12-27-25-24(20)23(17-4-5-17)21(13-28-25)16-2-3-16;1-12(17-10-25-22-21(17)20(14-2-3-14)18(24)11-26-22)4-19(28)27-15-5-13-6-16(27)9-23(29,7-13)8-15;1-13(22-24-19-5-4-16(15-2-3-15)9-20(19)25-22)6-21(27)26-17-7-14-8-18(26)12-23(28,10-14)11-17;1-11(19-24-16-3-2-13(22)7-17(16)28-19)4-18(26)25-14-5-12-6-15(25)10-21(8-12,9-14)20(23)27;1-10(14-8-23-19-17(14)18(22)15(21)9-24-19)2-16(26)25-12-3-11-4-13(25)7-20(27,5-11)6-12;1-11(19-22-16-3-2-13(21)7-17(16)23-19)4-18(25)24-14-5-12-6-15(24)10-20(26,8-12)9-14/h12-19,31H,2-11H2,1H3,(H,27,28);10-16,29H,2-9H2,1H3,(H,25,26);4-5,9,13-15,17-18,28H,2-3,6-8,10-12H2,1H3,(H,24,25);2-3,7,11-12,14-15H,4-6,8-10H2,1H3,(H2,23,27);8-13,27H,2-7H2,1H3,(H,23,24);2-3,7,11-12,14-15,26H,4-6,8-10H2,1H3,(H,22,23).
What are the key properties of 3-(6-chloro-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(5-chloro-4-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-cyclopropyl-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dichloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dicyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
3-(6-chloro-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(5-chloro-4-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-cyclopropyl-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dichloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dicyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one has a molecular weight of 2413.20 g/mol, XLogP of 25.02, 23 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(5-chloro-4-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-cyclopropyl-1H-benzimidazol-2-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dichloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4,5-dicyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is sourced from PubChem (CID 160541308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).