5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentanenitrile

C36H41N5O4 — CID 155128391

IUPAC5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentanenitrile
SMILESCCCCc1nc2c(Nc3ccc(OC)cc3OC)nc3cc(CCCCC#N)ccc3c2n1Cc1ccc(OC)cc1OC
InChIInChI=1S/C36H41N5O4/c1-6-7-12-33-40-34-35(41(33)23-25-14-15-26(42-2)21-31(25)44-4)28-17-13-24(11-9-8-10-19-37)20-30(28)39-36(34)38-29-18-16-27(43-3)22-32(29)45-5/h13-18,20-22H,6-12,23H2,1-5H3,(H,38,39)
InChIKeyMHOZBFGFFBZHRI-UHFFFAOYSA-N
MW607.76 g/mol
LogP7.99
Rot. Bonds15

About 5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentanenitrile

5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentanenitrile (PubChem CID 155128391) has the molecular formula C36H41N5O4 and a molecular weight of 607.76 g/mol. Its IUPAC name is 5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentanenitrile.

Molecular Properties

Compound Name5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentanenitrile
PubChem CID155128391
Molecular FormulaC36H41N5O4
Molecular Weight607.76 g/mol
Exact Mass607.32
IUPAC Name5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentanenitrile
SMILESCCCCc1nc2c(Nc3ccc(OC)cc3OC)nc3cc(CCCCC#N)ccc3c2n1Cc1ccc(OC)cc1OC
InChIInChI=1S/C36H41N5O4/c1-6-7-12-33-40-34-35(41(33)23-25-14-15-26(42-2)21-31(25)44-4)28-17-13-24(11-9-8-10-19-37)20-30(28)39-36(34)38-29-18-16-27(43-3)22-32(29)45-5/h13-18,20-22H,6-12,23H2,1-5H3,(H,38,39)
InChIKeyMHOZBFGFFBZHRI-UHFFFAOYSA-N
XLogP7.99
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentanenitrile?
The IUPAC name of 5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentanenitrile (CID 155128391) is 5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentanenitrile.
What is the SMILES notation for 5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentanenitrile?
The canonical SMILES for 5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentanenitrile is CCCCc1nc2c(Nc3ccc(OC)cc3OC)nc3cc(CCCCC#N)ccc3c2n1Cc1ccc(OC)cc1OC.
What is the InChIKey of 5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentanenitrile?
The InChIKey is MHOZBFGFFBZHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O4/c1-6-7-12-33-40-34-35(41(33)23-25-14-15-26(42-2)21-31(25)44-4)28-17-13-24(11-9-8-10-19-37)20-30(28)39-36(34)38-29-18-16-27(43-3)22-32(29)45-5/h13-18,20-22H,6-12,23H2,1-5H3,(H,38,39).
What are the key properties of 5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentanenitrile?
5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentanenitrile has a molecular weight of 607.76 g/mol, XLogP of 7.99, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-butyl-4-(2,4-dimethoxyanilino)-1-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]pentanenitrile is sourced from PubChem (CID 155128391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).