N-[(3S)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide

C28H39N5O3 — CID 59356617

IUPACN-[(3S)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNCC(C(O)c3ccccn3)C2)nc2ccccc21
InChIInChI=1S/C28H39N5O3/c1-20(2)19-33(22-16-21(17-29-18-22)26(34)24-11-6-7-13-30-24)28(35)27-31-23-10-4-5-12-25(23)32(27)14-8-9-15-36-3/h4-7,10-13,20-22,26,29,34H,8-9,14-19H2,1-3H3/t21?,22-,26?/m0/s1
InChIKeyNQVRWHFIDBSFEK-HCYSDIRSSA-N
MW493.65 g/mol
LogP3.67
Rot. Bonds11

About N-[(3S)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide

N-[(3S)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide (PubChem CID 59356617) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-[(3S)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
PubChem CID59356617
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC NameN-[(3S)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNCC(C(O)c3ccccn3)C2)nc2ccccc21
InChIInChI=1S/C28H39N5O3/c1-20(2)19-33(22-16-21(17-29-18-22)26(34)24-11-6-7-13-30-24)28(35)27-31-23-10-4-5-12-25(23)32(27)14-8-9-15-36-3/h4-7,10-13,20-22,26,29,34H,8-9,14-19H2,1-3H3/t21?,22-,26?/m0/s1
InChIKeyNQVRWHFIDBSFEK-HCYSDIRSSA-N
XLogP3.67
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(3S)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide?
The IUPAC name of N-[(3S)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide (CID 59356617) is N-[(3S)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(3S)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide?
The canonical SMILES for N-[(3S)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide is COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNCC(C(O)c3ccccn3)C2)nc2ccccc21.
What is the InChIKey of N-[(3S)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide?
The InChIKey is NQVRWHFIDBSFEK-HCYSDIRSSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-20(2)19-33(22-16-21(17-29-18-22)26(34)24-11-6-7-13-30-24)28(35)27-31-23-10-4-5-12-25(23)32(27)14-8-9-15-36-3/h4-7,10-13,20-22,26,29,34H,8-9,14-19H2,1-3H3/t21?,22-,26?/m0/s1.
What are the key properties of N-[(3S)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide?
N-[(3S)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 3.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-[hydroxy(pyridin-2-yl)methyl]piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide is sourced from PubChem (CID 59356617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).