N-[2-[ethyl(methyl)amino]ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide

C39H41N7O2 — CID 58864908

IUPACN-[2-[ethyl(methyl)amino]ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide
SMILESCCN(C)CCNC(=O)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C39H41N7O2/c1-3-44(2)24-21-40-38(47)30-17-18-32-34(25-30)42-36(28-9-5-4-6-10-28)37(41-32)29-15-13-27(14-16-29)26-45-22-19-31(20-23-45)46-35-12-8-7-11-33(35)43-39(46)48/h4-18,25,31H,3,19-24,26H2,1-2H3,(H,40,47)(H,43,48)
InChIKeyACJQCJXJWWUXBW-UHFFFAOYSA-N
MW639.80 g/mol
LogP6.13
Rot. Bonds10

About N-[2-[ethyl(methyl)amino]ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide

N-[2-[ethyl(methyl)amino]ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide (PubChem CID 58864908) has the molecular formula C39H41N7O2 and a molecular weight of 639.80 g/mol. Its IUPAC name is N-[2-[ethyl(methyl)amino]ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[ethyl(methyl)amino]ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide
PubChem CID58864908
Molecular FormulaC39H41N7O2
Molecular Weight639.80 g/mol
Exact Mass639.33
IUPAC NameN-[2-[ethyl(methyl)amino]ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide
SMILESCCN(C)CCNC(=O)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C39H41N7O2/c1-3-44(2)24-21-40-38(47)30-17-18-32-34(25-30)42-36(28-9-5-4-6-10-28)37(41-32)29-15-13-27(14-16-29)26-45-22-19-31(20-23-45)46-35-12-8-7-11-33(35)43-39(46)48/h4-18,25,31H,3,19-24,26H2,1-2H3,(H,40,47)(H,43,48)
InChIKeyACJQCJXJWWUXBW-UHFFFAOYSA-N
XLogP6.13
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 122668091
CID 122668091
CID 9871034
CID 9871034
CID 10196532
CID 10196532
CID 21103197
CID 21103197
CID 9873997
CID 9873997
CID 10054059
CID 10054059
CID 10371603
CID 10371603
CID 127046922
CID 127046922
CID 137653034
CID 137653034
CID 5014915
CID 5014915
CID 5014916
CID 5014916
CID 1230006
CID 1230006

Frequently Asked Questions

What is the IUPAC name of N-[2-[ethyl(methyl)amino]ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide?
The IUPAC name of N-[2-[ethyl(methyl)amino]ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide (CID 58864908) is N-[2-[ethyl(methyl)amino]ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide.
What is the SMILES notation for N-[2-[ethyl(methyl)amino]ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide?
The canonical SMILES for N-[2-[ethyl(methyl)amino]ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide is CCN(C)CCNC(=O)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1.
What is the InChIKey of N-[2-[ethyl(methyl)amino]ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide?
The InChIKey is ACJQCJXJWWUXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N7O2/c1-3-44(2)24-21-40-38(47)30-17-18-32-34(25-30)42-36(28-9-5-4-6-10-28)37(41-32)29-15-13-27(14-16-29)26-45-22-19-31(20-23-45)46-35-12-8-7-11-33(35)43-39(46)48/h4-18,25,31H,3,19-24,26H2,1-2H3,(H,40,47)(H,43,48).
What are the key properties of N-[2-[ethyl(methyl)amino]ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide?
N-[2-[ethyl(methyl)amino]ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide has a molecular weight of 639.80 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[ethyl(methyl)amino]ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide is sourced from PubChem (CID 58864908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).