[7-bromo-2-(2-hydroxyethyl)-3H-benzimidazol-4-yl]-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-6-ethyl-5-(3-methylhept-3-en-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C36H47BrN4O3 — CID 176942248

About [7-bromo-2-(2-hydroxyethyl)-3H-benzimidazol-4-yl]-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-6-ethyl-5-(3-methylhept-3-en-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone

[7-bromo-2-(2-hydroxyethyl)-3H-benzimidazol-4-yl]-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-6-ethyl-5-(3-methylhept-3-en-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 176942248) has the molecular formula C36H47BrN4O3 and a molecular weight of 663.70 g/mol. Its IUPAC name is [7-bromo-2-(2-hydroxyethyl)-3H-benzimidazol-4-yl]-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-6-ethyl-5-(3-methylhept-3-en-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

• Compound Name: [7-bromo-2-(2-hydroxyethyl)-3H-benzimidazol-4-yl]-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-6-ethyl-5-(3-methylhept-3-en-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
• PubChem CID: 176942248
• Molecular Formula: C36H47BrN4O3
• Molecular Weight: 663.70 g/mol
• Exact Mass: 662.28
• IUPAC Name: [7-bromo-2-(2-hydroxyethyl)-3H-benzimidazol-4-yl]-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-6-ethyl-5-(3-methylhept-3-en-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
• SMILES: CCCC(=C(C)CC)C1=C(N(C)c2ccc(C3CCC3)cc2O)CCN(C(=O)c2ccc(Br)c3nc(CCO)[nH]c23)C1CC
• InChI: InChI=1S/C36H47BrN4O3/c1-6-10-25(22(4)7-2)33-28(8-3)41(36(44)26-14-15-27(37)35-34(26)38-32(39-35)18-20-42)19-17-30(33)40(5)29-16-13-24(21-31(29)43)23-11-9-12-23/h13-16,21,23,28,42-43H,6-12,17-20H2,1-5H3,(H,38,39)
• InChIKey: CUIAULYEMUUABQ-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 92.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.70
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [7-bromo-2-(2-hydroxyethyl)-3H-benzimidazol-4-yl]-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-6-ethyl-5-(3-methylhept-3-en-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?

The IUPAC name of [7-bromo-2-(2-hydroxyethyl)-3H-benzimidazol-4-yl]-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-6-ethyl-5-(3-methylhept-3-en-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 176942248) is [7-bromo-2-(2-hydroxyethyl)-3H-benzimidazol-4-yl]-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-6-ethyl-5-(3-methylhept-3-en-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

What is the SMILES notation for [7-bromo-2-(2-hydroxyethyl)-3H-benzimidazol-4-yl]-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-6-ethyl-5-(3-methylhept-3-en-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?

The canonical SMILES for [7-bromo-2-(2-hydroxyethyl)-3H-benzimidazol-4-yl]-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-6-ethyl-5-(3-methylhept-3-en-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is CCCC(=C(C)CC)C1=C(N(C)c2ccc(C3CCC3)cc2O)CCN(C(=O)c2ccc(Br)c3nc(CCO)[nH]c23)C1CC.

What is the InChIKey of [7-bromo-2-(2-hydroxyethyl)-3H-benzimidazol-4-yl]-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-6-ethyl-5-(3-methylhept-3-en-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?

The InChIKey is CUIAULYEMUUABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47BrN4O3/c1-6-10-25(22(4)7-2)33-28(8-3)41(36(44)26-14-15-27(37)35-34(26)38-32(39-35)18-20-42)19-17-30(33)40(5)29-16-13-24(21-31(29)43)23-11-9-12-23/h13-16,21,23,28,42-43H,6-12,17-20H2,1-5H3,(H,38,39).

What are the key properties of [7-bromo-2-(2-hydroxyethyl)-3H-benzimidazol-4-yl]-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-6-ethyl-5-(3-methylhept-3-en-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?

[7-bromo-2-(2-hydroxyethyl)-3H-benzimidazol-4-yl]-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-6-ethyl-5-(3-methylhept-3-en-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 663.70 g/mol, XLogP of 8.37, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-bromo-2-(2-hydroxyethyl)-3H-benzimidazol-4-yl]-[4-(4-cyclobutyl-2-hydroxy-N-methylanilino)-6-ethyl-5-(3-methylhept-3-en-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 176942248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).