1-[(3S)-10-chloro-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-one;1-[(3S)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;1-[(3R)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;4-(dimethylamino)cyclohexan-1-ol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-methylpyrazol-4-amine

C102H131Cl5N24O10S5 — CID 159927803

IUPAC1-[(3S)-10-chloro-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-one;1-[(3S)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;1-[(3R)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;4-(dimethylamino)cyclohexan-1-ol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-methylpyrazol-4-amine
SMILESCC(=O)C[C@@H]1CCc2sc3nc(Cl)nc(Cl)c3c21.CC(=O)C[C@@H]1CCc2sc3nc(Cl)nc(OC4CCC(N(C)C)CC4)c3c21.CC(=O)C[C@H]1CCc2sc3nc(Cl)nc(Cl)c3c21.CN(C)C1CCC(O)CC1.CN(C)C1CCC(Oc2nc(Nc3cnn(C)c3)nc3sc4c(c23)[C@H](CC(=O)O)CC4)CC1.CN(C)C1CCC(Oc2nc(Nc3cnn(C)c3)nc3sc4c(c23)[C@H](CC(N)=O)CC4)CC1.Cn1cc(N)cn1
InChIInChI=1S/C23H31N7O2S.C23H30N6O3S.C20H26ClN3O2S.2C12H10Cl2N2OS.C8H17NO.C4H7N3/c1-29(2)15-5-7-16(8-6-15)32-21-20-19-13(10-18(24)31)4-9-17(19)33-22(20)28-23(27-21)26-14-11-25-30(3)12-14;1-28(2)15-5-7-16(8-6-15)32-21-20-19-13(10-18(30)31)4-9-17(19)33-22(20)27-23(26-21)25-14-11-24-29(3)12-14;1-11(25)10-12-4-9-15-16(12)17-18(22-20(21)23-19(17)27-15)26-14-7-5-13(6-8-14)24(2)3;2*1-5(17)4-6-2-3-7-8(6)9-10(13)15-12(14)16-11(9)18-7;1-9(2)7-3-5-8(10)6-4-7;1-7-3-4(5)2-6-7/h11-13,15-16H,4-10H2,1-3H3,(H2,24,31)(H,26,27,28);11-13,15-16H,4-10H2,1-3H3,(H,30,31)(H,25,26,27);12-14H,4-10H2,1-3H3;2*6H,2-4H2,1H3;7-8,10H,3-6H2,1-2H3;2-3H,5H2,1H3/t2*13-,15?,16?;12-,13?,14?;2*6-;;/m00010../s1
InChIKeyNZGCJKQJFZQFDQ-NRUIOIQBSA-N
MW2190.93 g/mol
LogP20.72
Rot. Bonds24

About 1-[(3S)-10-chloro-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-one;1-[(3S)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;1-[(3R)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;4-(dimethylamino)cyclohexan-1-ol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-methylpyrazol-4-amine

1-[(3S)-10-chloro-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-one;1-[(3S)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;1-[(3R)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;4-(dimethylamino)cyclohexan-1-ol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-methylpyrazol-4-amine (PubChem CID 159927803) has the molecular formula C102H131Cl5N24O10S5 and a molecular weight of 2190.93 g/mol. Its IUPAC name is 1-[(3S)-10-chloro-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-one;1-[(3S)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;1-[(3R)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;4-(dimethylamino)cyclohexan-1-ol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-methylpyrazol-4-amine.

Molecular Properties

Compound Name1-[(3S)-10-chloro-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-one;1-[(3S)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;1-[(3R)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;4-(dimethylamino)cyclohexan-1-ol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-methylpyrazol-4-amine
PubChem CID159927803
Molecular FormulaC102H131Cl5N24O10S5
Molecular Weight2190.93 g/mol
Exact Mass2186.75
IUPAC Name1-[(3S)-10-chloro-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-one;1-[(3S)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;1-[(3R)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;4-(dimethylamino)cyclohexan-1-ol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-methylpyrazol-4-amine
SMILESCC(=O)C[C@@H]1CCc2sc3nc(Cl)nc(Cl)c3c21.CC(=O)C[C@@H]1CCc2sc3nc(Cl)nc(OC4CCC(N(C)C)CC4)c3c21.CC(=O)C[C@H]1CCc2sc3nc(Cl)nc(Cl)c3c21.CN(C)C1CCC(O)CC1.CN(C)C1CCC(Oc2nc(Nc3cnn(C)c3)nc3sc4c(c23)[C@H](CC(=O)O)CC4)CC1.CN(C)C1CCC(Oc2nc(Nc3cnn(C)c3)nc3sc4c(c23)[C@H](CC(N)=O)CC4)CC1.Cn1cc(N)cn1
InChIInChI=1S/C23H31N7O2S.C23H30N6O3S.C20H26ClN3O2S.2C12H10Cl2N2OS.C8H17NO.C4H7N3/c1-29(2)15-5-7-16(8-6-15)32-21-20-19-13(10-18(24)31)4-9-17(19)33-22(20)28-23(27-21)26-14-11-25-30(3)12-14;1-28(2)15-5-7-16(8-6-15)32-21-20-19-13(10-18(30)31)4-9-17(19)33-22(20)27-23(26-21)25-14-11-24-29(3)12-14;1-11(25)10-12-4-9-15-16(12)17-18(22-20(21)23-19(17)27-15)26-14-7-5-13(6-8-14)24(2)3;2*1-5(17)4-6-2-3-7-8(6)9-10(13)15-12(14)16-11(9)18-7;1-9(2)7-3-5-8(10)6-4-7;1-7-3-4(5)2-6-7/h11-13,15-16H,4-10H2,1-3H3,(H2,24,31)(H,26,27,28);11-13,15-16H,4-10H2,1-3H3,(H,30,31)(H,25,26,27);12-14H,4-10H2,1-3H3;2*6H,2-4H2,1H3;7-8,10H,3-6H2,1-2H3;2-3H,5H2,1H3/t2*13-,15?,16?;12-,13?,14?;2*6-;;/m00010../s1
InChIKeyNZGCJKQJFZQFDQ-NRUIOIQBSA-N
XLogP20.72
TPSA424.92 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds24
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002190.93
LogP ≤ 520.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Analyze 1-[(3S)-10-chloro-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-one;1-[(3S)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;1-[(3R)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;4-(dimethylamino)cyclohexan-1-ol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-methylpyrazol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-10-chloro-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-one;1-[(3S)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;1-[(3R)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;4-(dimethylamino)cyclohexan-1-ol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-methylpyrazol-4-amine?
The IUPAC name of 1-[(3S)-10-chloro-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-one;1-[(3S)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;1-[(3R)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;4-(dimethylamino)cyclohexan-1-ol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-methylpyrazol-4-amine (CID 159927803) is 1-[(3S)-10-chloro-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-one;1-[(3S)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;1-[(3R)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;4-(dimethylamino)cyclohexan-1-ol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-methylpyrazol-4-amine.
What is the SMILES notation for 1-[(3S)-10-chloro-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-one;1-[(3S)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;1-[(3R)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;4-(dimethylamino)cyclohexan-1-ol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-methylpyrazol-4-amine?
The canonical SMILES for 1-[(3S)-10-chloro-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-one;1-[(3S)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;1-[(3R)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;4-(dimethylamino)cyclohexan-1-ol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-methylpyrazol-4-amine is CC(=O)C[C@@H]1CCc2sc3nc(Cl)nc(Cl)c3c21.CC(=O)C[C@@H]1CCc2sc3nc(Cl)nc(OC4CCC(N(C)C)CC4)c3c21.CC(=O)C[C@H]1CCc2sc3nc(Cl)nc(Cl)c3c21.CN(C)C1CCC(O)CC1.CN(C)C1CCC(Oc2nc(Nc3cnn(C)c3)nc3sc4c(c23)[C@H](CC(=O)O)CC4)CC1.CN(C)C1CCC(Oc2nc(Nc3cnn(C)c3)nc3sc4c(c23)[C@H](CC(N)=O)CC4)CC1.Cn1cc(N)cn1.
What is the InChIKey of 1-[(3S)-10-chloro-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-one;1-[(3S)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;1-[(3R)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;4-(dimethylamino)cyclohexan-1-ol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-methylpyrazol-4-amine?
The InChIKey is NZGCJKQJFZQFDQ-NRUIOIQBSA-N. The full InChI is InChI=1S/C23H31N7O2S.C23H30N6O3S.C20H26ClN3O2S.2C12H10Cl2N2OS.C8H17NO.C4H7N3/c1-29(2)15-5-7-16(8-6-15)32-21-20-19-13(10-18(24)31)4-9-17(19)33-22(20)28-23(27-21)26-14-11-25-30(3)12-14;1-28(2)15-5-7-16(8-6-15)32-21-20-19-13(10-18(30)31)4-9-17(19)33-22(20)27-23(26-21)25-14-11-24-29(3)12-14;1-11(25)10-12-4-9-15-16(12)17-18(22-20(21)23-19(17)27-15)26-14-7-5-13(6-8-14)24(2)3;2*1-5(17)4-6-2-3-7-8(6)9-10(13)15-12(14)16-11(9)18-7;1-9(2)7-3-5-8(10)6-4-7;1-7-3-4(5)2-6-7/h11-13,15-16H,4-10H2,1-3H3,(H2,24,31)(H,26,27,28);11-13,15-16H,4-10H2,1-3H3,(H,30,31)(H,25,26,27);12-14H,4-10H2,1-3H3;2*6H,2-4H2,1H3;7-8,10H,3-6H2,1-2H3;2-3H,5H2,1H3/t2*13-,15?,16?;12-,13?,14?;2*6-;;/m00010../s1.
What are the key properties of 1-[(3S)-10-chloro-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-one;1-[(3S)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;1-[(3R)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;4-(dimethylamino)cyclohexan-1-ol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-methylpyrazol-4-amine?
1-[(3S)-10-chloro-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-one;1-[(3S)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;1-[(3R)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;4-(dimethylamino)cyclohexan-1-ol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-methylpyrazol-4-amine has a molecular weight of 2190.93 g/mol, XLogP of 20.72, 24 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-10-chloro-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-one;1-[(3S)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;1-[(3R)-10,12-dichloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]propan-2-one;4-(dimethylamino)cyclohexan-1-ol;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-10-[(1-methylpyrazol-4-yl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-methylpyrazol-4-amine is sourced from PubChem (CID 159927803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).