2,6-dichloro-4-[4-(2-hydroxyethyl)triazol-1-yl]-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)benzamide

C29H26Cl2N6O3 — CID 122473055

IUPAC2,6-dichloro-4-[4-(2-hydroxyethyl)triazol-1-yl]-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)benzamide
SMILESCc1cc(O)c2c3c(nn2c1)CCC(NC(=O)c1c(Cl)cc(-n2cc(CCO)nn2)cc1Cl)(c1ccccc1)C3
InChIInChI=1S/C29H26Cl2N6O3/c1-17-11-25(39)27-21-14-29(18-5-3-2-4-6-18,9-7-24(21)34-37(27)15-17)32-28(40)26-22(30)12-20(13-23(26)31)36-16-19(8-10-38)33-35-36/h2-6,11-13,15-16,38-39H,7-10,14H2,1H3,(H,32,40)
InChIKeyIAYGFESRPKGDCH-UHFFFAOYSA-N
MW577.47 g/mol
LogP4.58
Rot. Bonds6

About 2,6-dichloro-4-[4-(2-hydroxyethyl)triazol-1-yl]-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)benzamide

2,6-dichloro-4-[4-(2-hydroxyethyl)triazol-1-yl]-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)benzamide (PubChem CID 122473055) has the molecular formula C29H26Cl2N6O3 and a molecular weight of 577.47 g/mol. Its IUPAC name is 2,6-dichloro-4-[4-(2-hydroxyethyl)triazol-1-yl]-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)benzamide.

Molecular Properties

Compound Name2,6-dichloro-4-[4-(2-hydroxyethyl)triazol-1-yl]-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)benzamide
PubChem CID122473055
Molecular FormulaC29H26Cl2N6O3
Molecular Weight577.47 g/mol
Exact Mass576.14
IUPAC Name2,6-dichloro-4-[4-(2-hydroxyethyl)triazol-1-yl]-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)benzamide
SMILESCc1cc(O)c2c3c(nn2c1)CCC(NC(=O)c1c(Cl)cc(-n2cc(CCO)nn2)cc1Cl)(c1ccccc1)C3
InChIInChI=1S/C29H26Cl2N6O3/c1-17-11-25(39)27-21-14-29(18-5-3-2-4-6-18,9-7-24(21)34-37(27)15-17)32-28(40)26-22(30)12-20(13-23(26)31)36-16-19(8-10-38)33-35-36/h2-6,11-13,15-16,38-39H,7-10,14H2,1H3,(H,32,40)
InChIKeyIAYGFESRPKGDCH-UHFFFAOYSA-N
XLogP4.58
TPSA117.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.47
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2,6-dichloro-4-[4-(2-hydroxyethyl)triazol-1-yl]-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)benzamide with MolForge

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Related Compounds

N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide
CID 118736124
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-[(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 53
CID 122473069
US10351558, Example 34
CID 122473085

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[4-(2-hydroxyethyl)triazol-1-yl]-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)benzamide?
The IUPAC name of 2,6-dichloro-4-[4-(2-hydroxyethyl)triazol-1-yl]-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)benzamide (CID 122473055) is 2,6-dichloro-4-[4-(2-hydroxyethyl)triazol-1-yl]-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)benzamide.
What is the SMILES notation for 2,6-dichloro-4-[4-(2-hydroxyethyl)triazol-1-yl]-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)benzamide?
The canonical SMILES for 2,6-dichloro-4-[4-(2-hydroxyethyl)triazol-1-yl]-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)benzamide is Cc1cc(O)c2c3c(nn2c1)CCC(NC(=O)c1c(Cl)cc(-n2cc(CCO)nn2)cc1Cl)(c1ccccc1)C3.
What is the InChIKey of 2,6-dichloro-4-[4-(2-hydroxyethyl)triazol-1-yl]-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)benzamide?
The InChIKey is IAYGFESRPKGDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N6O3/c1-17-11-25(39)27-21-14-29(18-5-3-2-4-6-18,9-7-24(21)34-37(27)15-17)32-28(40)26-22(30)12-20(13-23(26)31)36-16-19(8-10-38)33-35-36/h2-6,11-13,15-16,38-39H,7-10,14H2,1H3,(H,32,40).
What are the key properties of 2,6-dichloro-4-[4-(2-hydroxyethyl)triazol-1-yl]-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)benzamide?
2,6-dichloro-4-[4-(2-hydroxyethyl)triazol-1-yl]-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)benzamide has a molecular weight of 577.47 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[4-(2-hydroxyethyl)triazol-1-yl]-N-(10-hydroxy-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)benzamide is sourced from PubChem (CID 122473055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).