N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-hydroxy-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide

C34H43N5O6 — CID 57041540

IUPACN-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-hydroxy-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide
SMILESCOc1ccc(C(CCN2CCCN(c3nc4ccccc4[nH]3)CC2)C(O)NC(=O)c2cc(OC)c(OC)c(OC)c2C)cc1
InChIInChI=1S/C34H43N5O6/c1-22-26(21-29(43-3)31(45-5)30(22)44-4)33(41)37-32(40)25(23-11-13-24(42-2)14-12-23)15-18-38-16-8-17-39(20-19-38)34-35-27-9-6-7-10-28(27)36-34/h6-7,9-14,21,25,32,40H,8,15-20H2,1-5H3,(H,35,36)(H,37,41)
InChIKeyAHPWQNGFMQAPJW-UHFFFAOYSA-N
MW617.75 g/mol
LogP4.34
Rot. Bonds12

About N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-hydroxy-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide

N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-hydroxy-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide (PubChem CID 57041540) has the molecular formula C34H43N5O6 and a molecular weight of 617.75 g/mol. Its IUPAC name is N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-hydroxy-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-hydroxy-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide
PubChem CID57041540
Molecular FormulaC34H43N5O6
Molecular Weight617.75 g/mol
Exact Mass617.32
IUPAC NameN-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-hydroxy-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide
SMILESCOc1ccc(C(CCN2CCCN(c3nc4ccccc4[nH]3)CC2)C(O)NC(=O)c2cc(OC)c(OC)c(OC)c2C)cc1
InChIInChI=1S/C34H43N5O6/c1-22-26(21-29(43-3)31(45-5)30(22)44-4)33(41)37-32(40)25(23-11-13-24(42-2)14-12-23)15-18-38-16-8-17-39(20-19-38)34-35-27-9-6-7-10-28(27)36-34/h6-7,9-14,21,25,32,40H,8,15-20H2,1-5H3,(H,35,36)(H,37,41)
InChIKeyAHPWQNGFMQAPJW-UHFFFAOYSA-N
XLogP4.34
TPSA121.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.75
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-hydroxy-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide?
The IUPAC name of N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-hydroxy-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide (CID 57041540) is N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-hydroxy-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide.
What is the SMILES notation for N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-hydroxy-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide?
The canonical SMILES for N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-hydroxy-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide is COc1ccc(C(CCN2CCCN(c3nc4ccccc4[nH]3)CC2)C(O)NC(=O)c2cc(OC)c(OC)c(OC)c2C)cc1.
What is the InChIKey of N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-hydroxy-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide?
The InChIKey is AHPWQNGFMQAPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O6/c1-22-26(21-29(43-3)31(45-5)30(22)44-4)33(41)37-32(40)25(23-11-13-24(42-2)14-12-23)15-18-38-16-8-17-39(20-19-38)34-35-27-9-6-7-10-28(27)36-34/h6-7,9-14,21,25,32,40H,8,15-20H2,1-5H3,(H,35,36)(H,37,41).
What are the key properties of N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-hydroxy-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide?
N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-hydroxy-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide has a molecular weight of 617.75 g/mol, XLogP of 4.34, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-hydroxy-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide is sourced from PubChem (CID 57041540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).