3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid;ethanamine

C31H40ClN7O4 — CID 172844329

IUPAC3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid;ethanamine
SMILESCCN.Cc1cc(-c2nn(CC(O)CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)c3c2CN(C(=O)O)CC3)ccc1Cl
InChIInChI=1S/C29H33ClN6O4.C2H7N/c1-18-14-19(6-7-23(18)30)27-22-17-34(29(39)40)13-10-25(22)35(32-27)16-21(37)15-33-11-8-20(9-12-33)36-26-5-3-2-4-24(26)31-28(36)38;1-2-3/h2-7,14,20-21,37H,8-13,15-17H2,1H3,(H,31,38)(H,39,40);2-3H2,1H3
InChIKeyXFFVDNIGHWYZIS-UHFFFAOYSA-N
MW610.16 g/mol
LogP3.85
Rot. Bonds6

About 3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid;ethanamine

3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid;ethanamine (PubChem CID 172844329) has the molecular formula C31H40ClN7O4 and a molecular weight of 610.16 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid;ethanamine.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid;ethanamine
PubChem CID172844329
Molecular FormulaC31H40ClN7O4
Molecular Weight610.16 g/mol
Exact Mass609.28
IUPAC Name3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid;ethanamine
SMILESCCN.Cc1cc(-c2nn(CC(O)CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)c3c2CN(C(=O)O)CC3)ccc1Cl
InChIInChI=1S/C29H33ClN6O4.C2H7N/c1-18-14-19(6-7-23(18)30)27-22-17-34(29(39)40)13-10-25(22)35(32-27)16-21(37)15-33-11-8-20(9-12-33)36-26-5-3-2-4-24(26)31-28(36)38;1-2-3/h2-7,14,20-21,37H,8-13,15-17H2,1H3,(H,31,38)(H,39,40);2-3H2,1H3
InChIKeyXFFVDNIGHWYZIS-UHFFFAOYSA-N
XLogP3.85
TPSA145.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.16
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid;ethanamine with MolForge

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Related Compounds

3-[1-[3-[5-acetyl-3-(3-chloro-4-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 22293905
3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 22293740
ethyl 2-[3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetate
CID 22293884
3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4-ethyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 159706183
1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-methylphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 139987246
1-[3-(4-chloro-3-methylphenyl)-1-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 10232210
1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-(3-chlorophenyl)-3-methylurea
CID 22293631
1-[3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(6-nitro-2,3-dihydroindol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 22293717
1-[3-(4-chlorophenyl)-1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 10142150
3-[1-[4-(4-chlorophenyl)-2-hydroxybutyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 110168481
1-[3-(4-chlorophenyl)-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 150090717
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 46631964

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid;ethanamine?
The IUPAC name of 3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid;ethanamine (CID 172844329) is 3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid;ethanamine.
What is the SMILES notation for 3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid;ethanamine?
The canonical SMILES for 3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid;ethanamine is CCN.Cc1cc(-c2nn(CC(O)CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)c3c2CN(C(=O)O)CC3)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid;ethanamine?
The InChIKey is XFFVDNIGHWYZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O4.C2H7N/c1-18-14-19(6-7-23(18)30)27-22-17-34(29(39)40)13-10-25(22)35(32-27)16-21(37)15-33-11-8-20(9-12-33)36-26-5-3-2-4-24(26)31-28(36)38;1-2-3/h2-7,14,20-21,37H,8-13,15-17H2,1H3,(H,31,38)(H,39,40);2-3H2,1H3.
What are the key properties of 3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid;ethanamine?
3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid;ethanamine has a molecular weight of 610.16 g/mol, XLogP of 3.85, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenyl)-1-[2-hydroxy-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid;ethanamine is sourced from PubChem (CID 172844329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).