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]-3-butylbenzimidazol-2-one

C34H43ClN6O3 — CID 22293642

IUPAC1-[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]-3-butylbenzimidazol-2-one
SMILESCCCCn1c(=O)n(C2CCN(CC(O)Cn3nc(-c4ccc(Cl)c(C)c4)c4c3CCN(C(C)=O)C4)CC2)c2ccccc21
InChIInChI=1S/C34H43ClN6O3/c1-4-5-15-39-31-8-6-7-9-32(31)41(34(39)44)26-12-16-37(17-13-26)20-27(43)21-40-30-14-18-38(24(3)42)22-28(30)33(36-40)25-10-11-29(35)23(2)19-25/h6-11,19,26-27,43H,4-5,12-18,20-22H2,1-3H3
InChIKeyATZFNPDRRIDACJ-UHFFFAOYSA-N
MW619.21 g/mol
LogP5.03
Rot. Bonds9

About 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]-3-butylbenzimidazol-2-one

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]-3-butylbenzimidazol-2-one (PubChem CID 22293642) has the molecular formula C34H43ClN6O3 and a molecular weight of 619.21 g/mol. Its IUPAC name is 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]-3-butylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[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]-3-butylbenzimidazol-2-one
PubChem CID22293642
Molecular FormulaC34H43ClN6O3
Molecular Weight619.21 g/mol
Exact Mass618.31
IUPAC Name1-[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]-3-butylbenzimidazol-2-one
SMILESCCCCn1c(=O)n(C2CCN(CC(O)Cn3nc(-c4ccc(Cl)c(C)c4)c4c3CCN(C(C)=O)C4)CC2)c2ccccc21
InChIInChI=1S/C34H43ClN6O3/c1-4-5-15-39-31-8-6-7-9-32(31)41(34(39)44)26-12-16-37(17-13-26)20-27(43)21-40-30-14-18-38(24(3)42)22-28(30)33(36-40)25-10-11-29(35)23(2)19-25/h6-11,19,26-27,43H,4-5,12-18,20-22H2,1-3H3
InChIKeyATZFNPDRRIDACJ-UHFFFAOYSA-N
XLogP5.03
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.21
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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]-3-butylbenzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-3-butylbenzimidazol-2-one?
The IUPAC name of 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]-3-butylbenzimidazol-2-one (CID 22293642) is 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]-3-butylbenzimidazol-2-one.
What is the SMILES notation for 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]-3-butylbenzimidazol-2-one?
The canonical SMILES for 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]-3-butylbenzimidazol-2-one is CCCCn1c(=O)n(C2CCN(CC(O)Cn3nc(-c4ccc(Cl)c(C)c4)c4c3CCN(C(C)=O)C4)CC2)c2ccccc21.
What is the InChIKey of 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]-3-butylbenzimidazol-2-one?
The InChIKey is ATZFNPDRRIDACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43ClN6O3/c1-4-5-15-39-31-8-6-7-9-32(31)41(34(39)44)26-12-16-37(17-13-26)20-27(43)21-40-30-14-18-38(24(3)42)22-28(30)33(36-40)25-10-11-29(35)23(2)19-25/h6-11,19,26-27,43H,4-5,12-18,20-22H2,1-3H3.
What are the key properties of 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]-3-butylbenzimidazol-2-one?
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]-3-butylbenzimidazol-2-one has a molecular weight of 619.21 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3-butylbenzimidazol-2-one is sourced from PubChem (CID 22293642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).