methyl 6-[(1,2-diphenylbenzimidazol-5-yl)-(6-methoxy-6-oxohexyl)amino]hexanoate

C33H39N3O4 — CID 67367688

IUPACmethyl 6-[(1,2-diphenylbenzimidazol-5-yl)-(6-methoxy-6-oxohexyl)amino]hexanoate
SMILESCOC(=O)CCCCCN(CCCCCC(=O)OC)c1ccc2c(c1)nc(-c1ccccc1)n2-c1ccccc1
InChIInChI=1S/C33H39N3O4/c1-39-31(37)19-11-5-13-23-35(24-14-6-12-20-32(38)40-2)28-21-22-30-29(25-28)34-33(26-15-7-3-8-16-26)36(30)27-17-9-4-10-18-27/h3-4,7-10,15-18,21-22,25H,5-6,11-14,19-20,23-24H2,1-2H3
InChIKeyIPNRGBILMDMUJH-UHFFFAOYSA-N
MW541.69 g/mol
LogP6.97
Rot. Bonds15

About methyl 6-[(1,2-diphenylbenzimidazol-5-yl)-(6-methoxy-6-oxohexyl)amino]hexanoate

methyl 6-[(1,2-diphenylbenzimidazol-5-yl)-(6-methoxy-6-oxohexyl)amino]hexanoate (PubChem CID 67367688) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is methyl 6-[(1,2-diphenylbenzimidazol-5-yl)-(6-methoxy-6-oxohexyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(1,2-diphenylbenzimidazol-5-yl)-(6-methoxy-6-oxohexyl)amino]hexanoate
PubChem CID67367688
Molecular FormulaC33H39N3O4
Molecular Weight541.69 g/mol
Exact Mass541.29
IUPAC Namemethyl 6-[(1,2-diphenylbenzimidazol-5-yl)-(6-methoxy-6-oxohexyl)amino]hexanoate
SMILESCOC(=O)CCCCCN(CCCCCC(=O)OC)c1ccc2c(c1)nc(-c1ccccc1)n2-c1ccccc1
InChIInChI=1S/C33H39N3O4/c1-39-31(37)19-11-5-13-23-35(24-14-6-12-20-32(38)40-2)28-21-22-30-29(25-28)34-33(26-15-7-3-8-16-26)36(30)27-17-9-4-10-18-27/h3-4,7-10,15-18,21-22,25H,5-6,11-14,19-20,23-24H2,1-2H3
InChIKeyIPNRGBILMDMUJH-UHFFFAOYSA-N
XLogP6.97
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1,2-diphenylbenzimidazol-5-yl)-(6-methoxy-6-oxohexyl)amino]hexanoate?
The IUPAC name of methyl 6-[(1,2-diphenylbenzimidazol-5-yl)-(6-methoxy-6-oxohexyl)amino]hexanoate (CID 67367688) is methyl 6-[(1,2-diphenylbenzimidazol-5-yl)-(6-methoxy-6-oxohexyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(1,2-diphenylbenzimidazol-5-yl)-(6-methoxy-6-oxohexyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(1,2-diphenylbenzimidazol-5-yl)-(6-methoxy-6-oxohexyl)amino]hexanoate is COC(=O)CCCCCN(CCCCCC(=O)OC)c1ccc2c(c1)nc(-c1ccccc1)n2-c1ccccc1.
What is the InChIKey of methyl 6-[(1,2-diphenylbenzimidazol-5-yl)-(6-methoxy-6-oxohexyl)amino]hexanoate?
The InChIKey is IPNRGBILMDMUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-39-31(37)19-11-5-13-23-35(24-14-6-12-20-32(38)40-2)28-21-22-30-29(25-28)34-33(26-15-7-3-8-16-26)36(30)27-17-9-4-10-18-27/h3-4,7-10,15-18,21-22,25H,5-6,11-14,19-20,23-24H2,1-2H3.
What are the key properties of methyl 6-[(1,2-diphenylbenzimidazol-5-yl)-(6-methoxy-6-oxohexyl)amino]hexanoate?
methyl 6-[(1,2-diphenylbenzimidazol-5-yl)-(6-methoxy-6-oxohexyl)amino]hexanoate has a molecular weight of 541.69 g/mol, XLogP of 6.97, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1,2-diphenylbenzimidazol-5-yl)-(6-methoxy-6-oxohexyl)amino]hexanoate is sourced from PubChem (CID 67367688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).