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-propan-2-ylbenzimidazol-2-one

C33H41ClN6O3 — CID 22293860

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-propan-2-ylbenzimidazol-2-one
SMILESCC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(n3c(=O)n(C(C)C)c4ccccc43)CC2)C1
InChIInChI=1S/C33H41ClN6O3/c1-21(2)39-30-7-5-6-8-31(30)40(33(39)43)25-11-14-36(15-12-25)18-26(42)19-38-29-13-16-37(23(4)41)20-27(29)32(35-38)24-9-10-28(34)22(3)17-24/h5-10,17,21,25-26,42H,11-16,18-20H2,1-4H3
InChIKeyCBSIMORNOMWZGW-UHFFFAOYSA-N
MW605.18 g/mol
LogP4.81
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-propan-2-ylbenzimidazol-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-propan-2-ylbenzimidazol-2-one (PubChem CID 22293860) has the molecular formula C33H41ClN6O3 and a molecular weight of 605.18 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-propan-2-ylbenzimidazol-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-propan-2-ylbenzimidazol-2-one
PubChem CID22293860
Molecular FormulaC33H41ClN6O3
Molecular Weight605.18 g/mol
Exact Mass604.29
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-propan-2-ylbenzimidazol-2-one
SMILESCC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(n3c(=O)n(C(C)C)c4ccccc43)CC2)C1
InChIInChI=1S/C33H41ClN6O3/c1-21(2)39-30-7-5-6-8-31(30)40(33(39)43)25-11-14-36(15-12-25)18-26(42)19-38-29-13-16-37(23(4)41)20-27(29)32(35-38)24-9-10-28(34)22(3)17-24/h5-10,17,21,25-26,42H,11-16,18-20H2,1-4H3
InChIKeyCBSIMORNOMWZGW-UHFFFAOYSA-N
XLogP4.81
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.18
LogP ≤ 54.81
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-propan-2-ylbenzimidazol-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-propan-2-ylbenzimidazol-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-propan-2-ylbenzimidazol-2-one (CID 22293860) 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-propan-2-ylbenzimidazol-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-propan-2-ylbenzimidazol-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-propan-2-ylbenzimidazol-2-one is CC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(n3c(=O)n(C(C)C)c4ccccc43)CC2)C1.
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-propan-2-ylbenzimidazol-2-one?
The InChIKey is CBSIMORNOMWZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClN6O3/c1-21(2)39-30-7-5-6-8-31(30)40(33(39)43)25-11-14-36(15-12-25)18-26(42)19-38-29-13-16-37(23(4)41)20-27(29)32(35-38)24-9-10-28(34)22(3)17-24/h5-10,17,21,25-26,42H,11-16,18-20H2,1-4H3.
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-propan-2-ylbenzimidazol-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-propan-2-ylbenzimidazol-2-one has a molecular weight of 605.18 g/mol, XLogP of 4.81, 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-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 22293860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).