4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)-2-oxo-3H-benzimidazol-1-yl]-N-(3-chloro-4-methoxyphenyl)piperidine-1-carboxamide

C25H30ClN7O3 — CID 171902429

IUPAC4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)-2-oxo-3H-benzimidazol-1-yl]-N-(3-chloro-4-methoxyphenyl)piperidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC(n3c(=O)[nH]c4c(N5CC6CNNC6C5)cccc43)CC2)cc1Cl
InChIInChI=1S/C25H30ClN7O3/c1-36-22-6-5-16(11-18(22)26)28-24(34)31-9-7-17(8-10-31)33-21-4-2-3-20(23(21)29-25(33)35)32-13-15-12-27-30-19(15)14-32/h2-6,11,15,17,19,27,30H,7-10,12-14H2,1H3,(H,28,34)(H,29,35)
InChIKeyZQXQAKMCYZSAOY-UHFFFAOYSA-N
MW512.01 g/mol
LogP2.77
Rot. Bonds4

About 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)-2-oxo-3H-benzimidazol-1-yl]-N-(3-chloro-4-methoxyphenyl)piperidine-1-carboxamide

4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)-2-oxo-3H-benzimidazol-1-yl]-N-(3-chloro-4-methoxyphenyl)piperidine-1-carboxamide (PubChem CID 171902429) has the molecular formula C25H30ClN7O3 and a molecular weight of 512.01 g/mol. Its IUPAC name is 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)-2-oxo-3H-benzimidazol-1-yl]-N-(3-chloro-4-methoxyphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)-2-oxo-3H-benzimidazol-1-yl]-N-(3-chloro-4-methoxyphenyl)piperidine-1-carboxamide
PubChem CID171902429
Molecular FormulaC25H30ClN7O3
Molecular Weight512.01 g/mol
Exact Mass511.21
IUPAC Name4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)-2-oxo-3H-benzimidazol-1-yl]-N-(3-chloro-4-methoxyphenyl)piperidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC(n3c(=O)[nH]c4c(N5CC6CNNC6C5)cccc43)CC2)cc1Cl
InChIInChI=1S/C25H30ClN7O3/c1-36-22-6-5-16(11-18(22)26)28-24(34)31-9-7-17(8-10-31)33-21-4-2-3-20(23(21)29-25(33)35)32-13-15-12-27-30-19(15)14-32/h2-6,11,15,17,19,27,30H,7-10,12-14H2,1H3,(H,28,34)(H,29,35)
InChIKeyZQXQAKMCYZSAOY-UHFFFAOYSA-N
XLogP2.77
TPSA106.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)-2-oxo-3H-benzimidazol-1-yl]-N-(3-chloro-4-methoxyphenyl)piperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(5-amino-3-pyridinyl)-2-oxo-3H-benzimidazol-1-yl]-N-(4-chloro-3-methoxyphenyl)piperidine-1-carboxamide
CID 151708492
4-[1-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-4-yl]benzoic acid
CID 150386876
N-(3,4-dichlorophenyl)-4-[2-oxo-4-(4-sulfamoylphenyl)-3H-benzimidazol-1-yl]piperidine-1-carboxamide
CID 147754001
N-(3-chloro-4-methoxyphenyl)-4-(2-hydroxyphenyl)piperazine-1-carboxamide
CID 55696657
N-(3-chloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111442952
N-(2,5-dimethoxyphenyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 23878679
ethyl 4-(4-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 69176194
N-(3-chloro-4-methoxyphenyl)-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 113113423
N-(3-chloro-4-methoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108989593
4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide
CID 53057885
N-(3-chloro-4-methoxyphenyl)-4-ethylpiperazine-1-carboxamide
CID 108988526
3-cyclopropyl-7-methoxy-1H-benzimidazol-2-one
CID 117206915

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)-2-oxo-3H-benzimidazol-1-yl]-N-(3-chloro-4-methoxyphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)-2-oxo-3H-benzimidazol-1-yl]-N-(3-chloro-4-methoxyphenyl)piperidine-1-carboxamide (CID 171902429) is 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)-2-oxo-3H-benzimidazol-1-yl]-N-(3-chloro-4-methoxyphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)-2-oxo-3H-benzimidazol-1-yl]-N-(3-chloro-4-methoxyphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)-2-oxo-3H-benzimidazol-1-yl]-N-(3-chloro-4-methoxyphenyl)piperidine-1-carboxamide is COc1ccc(NC(=O)N2CCC(n3c(=O)[nH]c4c(N5CC6CNNC6C5)cccc43)CC2)cc1Cl.
What is the InChIKey of 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)-2-oxo-3H-benzimidazol-1-yl]-N-(3-chloro-4-methoxyphenyl)piperidine-1-carboxamide?
The InChIKey is ZQXQAKMCYZSAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O3/c1-36-22-6-5-16(11-18(22)26)28-24(34)31-9-7-17(8-10-31)33-21-4-2-3-20(23(21)29-25(33)35)32-13-15-12-27-30-19(15)14-32/h2-6,11,15,17,19,27,30H,7-10,12-14H2,1H3,(H,28,34)(H,29,35).
What are the key properties of 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)-2-oxo-3H-benzimidazol-1-yl]-N-(3-chloro-4-methoxyphenyl)piperidine-1-carboxamide?
4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)-2-oxo-3H-benzimidazol-1-yl]-N-(3-chloro-4-methoxyphenyl)piperidine-1-carboxamide has a molecular weight of 512.01 g/mol, XLogP of 2.77, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)-2-oxo-3H-benzimidazol-1-yl]-N-(3-chloro-4-methoxyphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 171902429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).