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-ethylbenzimidazol-2-one

C32H39ClN6O3 — CID 22293646

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-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n(C2CCN(CC(O)Cn3nc(-c4ccc(Cl)c(C)c4)c4c3CCN(C(C)=O)C4)CC2)c2ccccc21
InChIInChI=1S/C32H39ClN6O3/c1-4-37-29-7-5-6-8-30(29)39(32(37)42)24-11-14-35(15-12-24)18-25(41)19-38-28-13-16-36(22(3)40)20-26(28)31(34-38)23-9-10-27(33)21(2)17-23/h5-10,17,24-25,41H,4,11-16,18-20H2,1-3H3
InChIKeyPEXDLWBUMIDYPL-UHFFFAOYSA-N
MW591.16 g/mol
LogP4.25
Rot. Bonds7

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-ethylbenzimidazol-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-ethylbenzimidazol-2-one (PubChem CID 22293646) has the molecular formula C32H39ClN6O3 and a molecular weight of 591.16 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-ethylbenzimidazol-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-ethylbenzimidazol-2-one
PubChem CID22293646
Molecular FormulaC32H39ClN6O3
Molecular Weight591.16 g/mol
Exact Mass590.28
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-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n(C2CCN(CC(O)Cn3nc(-c4ccc(Cl)c(C)c4)c4c3CCN(C(C)=O)C4)CC2)c2ccccc21
InChIInChI=1S/C32H39ClN6O3/c1-4-37-29-7-5-6-8-30(29)39(32(37)42)24-11-14-35(15-12-24)18-25(41)19-38-28-13-16-36(22(3)40)20-26(28)31(34-38)23-9-10-27(33)21(2)17-23/h5-10,17,24-25,41H,4,11-16,18-20H2,1-3H3
InChIKeyPEXDLWBUMIDYPL-UHFFFAOYSA-N
XLogP4.25
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.16
LogP ≤ 54.25
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-ethylbenzimidazol-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-ethylbenzimidazol-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-ethylbenzimidazol-2-one (CID 22293646) 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-ethylbenzimidazol-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-ethylbenzimidazol-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-ethylbenzimidazol-2-one is CCn1c(=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-ethylbenzimidazol-2-one?
The InChIKey is PEXDLWBUMIDYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN6O3/c1-4-37-29-7-5-6-8-30(29)39(32(37)42)24-11-14-35(15-12-24)18-25(41)19-38-28-13-16-36(22(3)40)20-26(28)31(34-38)23-9-10-27(33)21(2)17-23/h5-10,17,24-25,41H,4,11-16,18-20H2,1-3H3.
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-ethylbenzimidazol-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-ethylbenzimidazol-2-one has a molecular weight of 591.16 g/mol, XLogP of 4.25, 7 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-ethylbenzimidazol-2-one is sourced from PubChem (CID 22293646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).