N-[2-[[4-[2-[ethyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide

C39H38N6O4 — CID 169005751

IUPACN-[2-[[4-[2-[ethyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
SMILESCCN(CCc1ccc(NC(=O)c2cc(OC)c(OC)cc2NC(=O)c2cnc3ccccc3c2)cc1)Cc1cccc(-n2ccnc2)c1
InChIInChI=1S/C39H38N6O4/c1-4-44(25-28-8-7-10-32(20-28)45-19-17-40-26-45)18-16-27-12-14-31(15-13-27)42-39(47)33-22-36(48-2)37(49-3)23-35(33)43-38(46)30-21-29-9-5-6-11-34(29)41-24-30/h5-15,17,19-24,26H,4,16,18,25H2,1-3H3,(H,42,47)(H,43,46)
InChIKeyHEBVLZBDZYCCMA-UHFFFAOYSA-N
MW654.77 g/mol
LogP7.01
Rot. Bonds13

About N-[2-[[4-[2-[ethyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide

N-[2-[[4-[2-[ethyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide (PubChem CID 169005751) has the molecular formula C39H38N6O4 and a molecular weight of 654.77 g/mol. Its IUPAC name is N-[2-[[4-[2-[ethyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[2-[ethyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
PubChem CID169005751
Molecular FormulaC39H38N6O4
Molecular Weight654.77 g/mol
Exact Mass654.30
IUPAC NameN-[2-[[4-[2-[ethyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
SMILESCCN(CCc1ccc(NC(=O)c2cc(OC)c(OC)cc2NC(=O)c2cnc3ccccc3c2)cc1)Cc1cccc(-n2ccnc2)c1
InChIInChI=1S/C39H38N6O4/c1-4-44(25-28-8-7-10-32(20-28)45-19-17-40-26-45)18-16-27-12-14-31(15-13-27)42-39(47)33-22-36(48-2)37(49-3)23-35(33)43-38(46)30-21-29-9-5-6-11-34(29)41-24-30/h5-15,17,19-24,26H,4,16,18,25H2,1-3H3,(H,42,47)(H,43,46)
InChIKeyHEBVLZBDZYCCMA-UHFFFAOYSA-N
XLogP7.01
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[ethyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?
The IUPAC name of N-[2-[[4-[2-[ethyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide (CID 169005751) is N-[2-[[4-[2-[ethyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[2-[ethyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[2-[[4-[2-[ethyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide is CCN(CCc1ccc(NC(=O)c2cc(OC)c(OC)cc2NC(=O)c2cnc3ccccc3c2)cc1)Cc1cccc(-n2ccnc2)c1.
What is the InChIKey of N-[2-[[4-[2-[ethyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?
The InChIKey is HEBVLZBDZYCCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6O4/c1-4-44(25-28-8-7-10-32(20-28)45-19-17-40-26-45)18-16-27-12-14-31(15-13-27)42-39(47)33-22-36(48-2)37(49-3)23-35(33)43-38(46)30-21-29-9-5-6-11-34(29)41-24-30/h5-15,17,19-24,26H,4,16,18,25H2,1-3H3,(H,42,47)(H,43,46).
What are the key properties of N-[2-[[4-[2-[ethyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?
N-[2-[[4-[2-[ethyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide has a molecular weight of 654.77 g/mol, XLogP of 7.01, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-[ethyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide is sourced from PubChem (CID 169005751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).