1-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]-N-methylbenzimidazole-5-carboxamide

C29H27ClN6O3 — CID 122473085

IUPAC1-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]-N-methylbenzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)ncn2-c1ccc(C(=O)N[C@]2(C)CCc3nn4c(C)ccc(O)c4c3C2)c(Cl)c1
InChIInChI=1S/C29H27ClN6O3/c1-16-4-9-25(37)26-20-14-29(2,11-10-22(20)34-36(16)26)33-28(39)19-7-6-18(13-21(19)30)35-15-32-23-12-17(27(38)31-3)5-8-24(23)35/h4-9,12-13,15,37H,10-11,14H2,1-3H3,(H,31,38)(H,33,39)/t29-/m1/s1
InChIKeyOKOCBGDMNNRPNF-GDLZYMKVSA-N
MW543.03 g/mol
LogP4.38
Rot. Bonds4

About 1-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]-N-methylbenzimidazole-5-carboxamide

1-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]-N-methylbenzimidazole-5-carboxamide (PubChem CID 122473085) has the molecular formula C29H27ClN6O3 and a molecular weight of 543.03 g/mol. Its IUPAC name is 1-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]-N-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]-N-methylbenzimidazole-5-carboxamide
PubChem CID122473085
Molecular FormulaC29H27ClN6O3
Molecular Weight543.03 g/mol
Exact Mass542.18
IUPAC Name1-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]-N-methylbenzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)ncn2-c1ccc(C(=O)N[C@]2(C)CCc3nn4c(C)ccc(O)c4c3C2)c(Cl)c1
InChIInChI=1S/C29H27ClN6O3/c1-16-4-9-25(37)26-20-14-29(2,11-10-22(20)34-36(16)26)33-28(39)19-7-6-18(13-21(19)30)35-15-32-23-12-17(27(38)31-3)5-8-24(23)35/h4-9,12-13,15,37H,10-11,14H2,1-3H3,(H,31,38)(H,33,39)/t29-/m1/s1
InChIKeyOKOCBGDMNNRPNF-GDLZYMKVSA-N
XLogP4.38
TPSA113.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.03
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]-N-methylbenzimidazole-5-carboxamide with MolForge

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Related Compounds

N-[(2r)-10-Hydroxy-2,7-Dimethyl-1,2,3,4-Tetrahydropyrido[1,2-B]indazol-2-Yl]-4-(4h-1,2,4-Triazol-4-Yl)benzamide
CID 122473225
2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(1,2,4-triazol-4-yl)benzamide
CID 118736129
2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(1,2,4-triazol-1-yl)benzamide
CID 118736130
2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide
CID 118736131
2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-imidazol-1-ylbenzamide
CID 118736133
2,6-dichloro-N-[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 122193791
1-[3-chloro-4-[[(2R)-2,8-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 122193889
1-[3-chloro-4-[(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 145985550
2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-pyrazol-1-ylbenzamide
CID 118736134
US10351558, Example 8
CID 122472993
US10351558, Example 38
CID 122473050
US10351558, Example 51
CID 122473055

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]-N-methylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]-N-methylbenzimidazole-5-carboxamide (CID 122473085) is 1-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]-N-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]-N-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]-N-methylbenzimidazole-5-carboxamide is CNC(=O)c1ccc2c(c1)ncn2-c1ccc(C(=O)N[C@]2(C)CCc3nn4c(C)ccc(O)c4c3C2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]-N-methylbenzimidazole-5-carboxamide?
The InChIKey is OKOCBGDMNNRPNF-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H27ClN6O3/c1-16-4-9-25(37)26-20-14-29(2,11-10-22(20)34-36(16)26)33-28(39)19-7-6-18(13-21(19)30)35-15-32-23-12-17(27(38)31-3)5-8-24(23)35/h4-9,12-13,15,37H,10-11,14H2,1-3H3,(H,31,38)(H,33,39)/t29-/m1/s1.
What are the key properties of 1-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]-N-methylbenzimidazole-5-carboxamide?
1-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]-N-methylbenzimidazole-5-carboxamide has a molecular weight of 543.03 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]carbamoyl]phenyl]-N-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 122473085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).