1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopentane-1-carboxamide

C30H35N5O3 — CID 166636630

IUPAC1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopentane-1-carboxamide
SMILESCOc1cc(C2(C(=O)NCc3ccc4nc[nH]c4c3)CCCC2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C30H35N5O3/c1-37-27-18-23(8-10-26(27)38-15-5-2-6-21-11-14-32-28(31)17-21)30(12-3-4-13-30)29(36)33-19-22-7-9-24-25(16-22)35-20-34-24/h7-11,14,16-18,20H,2-6,12-13,15,19H2,1H3,(H2,31,32)(H,33,36)(H,34,35)
InChIKeyKOOLZYIXOJUTEA-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.08
Rot. Bonds11

About 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopentane-1-carboxamide

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopentane-1-carboxamide (PubChem CID 166636630) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopentane-1-carboxamide
PubChem CID166636630
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopentane-1-carboxamide
SMILESCOc1cc(C2(C(=O)NCc3ccc4nc[nH]c4c3)CCCC2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C30H35N5O3/c1-37-27-18-23(8-10-26(27)38-15-5-2-6-21-11-14-32-28(31)17-21)30(12-3-4-13-30)29(36)33-19-22-7-9-24-25(16-22)35-20-34-24/h7-11,14,16-18,20H,2-6,12-13,15,19H2,1H3,(H2,31,32)(H,33,36)(H,34,35)
InChIKeyKOOLZYIXOJUTEA-UHFFFAOYSA-N
XLogP5.08
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopentane-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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopentane-1-carboxamide?
The IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopentane-1-carboxamide (CID 166636630) is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopentane-1-carboxamide?
The canonical SMILES for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopentane-1-carboxamide is COc1cc(C2(C(=O)NCc3ccc4nc[nH]c4c3)CCCC2)ccc1OCCCCc1ccnc(N)c1.
What is the InChIKey of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopentane-1-carboxamide?
The InChIKey is KOOLZYIXOJUTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-37-27-18-23(8-10-26(27)38-15-5-2-6-21-11-14-32-28(31)17-21)30(12-3-4-13-30)29(36)33-19-22-7-9-24-25(16-22)35-20-34-24/h7-11,14,16-18,20H,2-6,12-13,15,19H2,1H3,(H2,31,32)(H,33,36)(H,34,35).
What are the key properties of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopentane-1-carboxamide?
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopentane-1-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 5.08, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 166636630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).