2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-[2-(cyclohexen-1-yl)ethyl]benzimidazole-5-carboxylic acid

C34H41N5O4 — CID 134349780

IUPAC2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-[2-(cyclohexen-1-yl)ethyl]benzimidazole-5-carboxylic acid
SMILESCOc1c(C)cnc(CN(Cc2ncc(C)c(OC)c2C)c2nc3cc(C(=O)O)ccc3n2CCC2=CCCCC2)c1C
InChIInChI=1S/C34H41N5O4/c1-21-17-35-28(23(3)31(21)42-5)19-38(20-29-24(4)32(43-6)22(2)18-36-29)34-37-27-16-26(33(40)41)12-13-30(27)39(34)15-14-25-10-8-7-9-11-25/h10,12-13,16-18H,7-9,11,14-15,19-20H2,1-6H3,(H,40,41)
InChIKeyXZHQBAJZRQWYAP-UHFFFAOYSA-N
MW583.73 g/mol
LogP6.87
Rot. Bonds11

About 2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-[2-(cyclohexen-1-yl)ethyl]benzimidazole-5-carboxylic acid

2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-[2-(cyclohexen-1-yl)ethyl]benzimidazole-5-carboxylic acid (PubChem CID 134349780) has the molecular formula C34H41N5O4 and a molecular weight of 583.73 g/mol. Its IUPAC name is 2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-[2-(cyclohexen-1-yl)ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-[2-(cyclohexen-1-yl)ethyl]benzimidazole-5-carboxylic acid
PubChem CID134349780
Molecular FormulaC34H41N5O4
Molecular Weight583.73 g/mol
Exact Mass583.32
IUPAC Name2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-[2-(cyclohexen-1-yl)ethyl]benzimidazole-5-carboxylic acid
SMILESCOc1c(C)cnc(CN(Cc2ncc(C)c(OC)c2C)c2nc3cc(C(=O)O)ccc3n2CCC2=CCCCC2)c1C
InChIInChI=1S/C34H41N5O4/c1-21-17-35-28(23(3)31(21)42-5)19-38(20-29-24(4)32(43-6)22(2)18-36-29)34-37-27-16-26(33(40)41)12-13-30(27)39(34)15-14-25-10-8-7-9-11-25/h10,12-13,16-18H,7-9,11,14-15,19-20H2,1-6H3,(H,40,41)
InChIKeyXZHQBAJZRQWYAP-UHFFFAOYSA-N
XLogP6.87
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-[2-(cyclohexen-1-yl)ethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-[2-(cyclohexen-1-yl)ethyl]benzimidazole-5-carboxylic acid (CID 134349780) is 2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-[2-(cyclohexen-1-yl)ethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-[2-(cyclohexen-1-yl)ethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-[2-(cyclohexen-1-yl)ethyl]benzimidazole-5-carboxylic acid is COc1c(C)cnc(CN(Cc2ncc(C)c(OC)c2C)c2nc3cc(C(=O)O)ccc3n2CCC2=CCCCC2)c1C.
What is the InChIKey of 2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-[2-(cyclohexen-1-yl)ethyl]benzimidazole-5-carboxylic acid?
The InChIKey is XZHQBAJZRQWYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O4/c1-21-17-35-28(23(3)31(21)42-5)19-38(20-29-24(4)32(43-6)22(2)18-36-29)34-37-27-16-26(33(40)41)12-13-30(27)39(34)15-14-25-10-8-7-9-11-25/h10,12-13,16-18H,7-9,11,14-15,19-20H2,1-6H3,(H,40,41).
What are the key properties of 2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-[2-(cyclohexen-1-yl)ethyl]benzimidazole-5-carboxylic acid?
2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-[2-(cyclohexen-1-yl)ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 583.73 g/mol, XLogP of 6.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-[2-(cyclohexen-1-yl)ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134349780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).