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

C40H43N7O2 — CID 10055074

IUPACN-[2-(diethylamino)ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide
SMILESCCN(CC)CCNC(=O)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C40H43N7O2/c1-3-45(4-2)25-22-41-39(48)31-18-19-33-35(26-31)43-37(29-10-6-5-7-11-29)38(42-33)30-16-14-28(15-17-30)27-46-23-20-32(21-24-46)47-36-13-9-8-12-34(36)44-40(47)49/h5-19,26,32H,3-4,20-25,27H2,1-2H3,(H,41,48)(H,44,49)
InChIKeyPKOLTBBFTJODIG-UHFFFAOYSA-N
MW653.83 g/mol
LogP6.52
Rot. Bonds11

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

N-[2-(diethylamino)ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide (PubChem CID 10055074) has the molecular formula C40H43N7O2 and a molecular weight of 653.83 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide
PubChem CID10055074
Molecular FormulaC40H43N7O2
Molecular Weight653.83 g/mol
Exact Mass653.35
IUPAC NameN-[2-(diethylamino)ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide
SMILESCCN(CC)CCNC(=O)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C40H43N7O2/c1-3-45(4-2)25-22-41-39(48)31-18-19-33-35(26-31)43-37(29-10-6-5-7-11-29)38(42-33)30-16-14-28(15-17-30)27-46-23-20-32(21-24-46)47-36-13-9-8-12-34(36)44-40(47)49/h5-19,26,32H,3-4,20-25,27H2,1-2H3,(H,41,48)(H,44,49)
InChIKeyPKOLTBBFTJODIG-UHFFFAOYSA-N
XLogP6.52
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)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-(diethylamino)ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide (CID 10055074) is N-[2-(diethylamino)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-(diethylamino)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-(diethylamino)ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide is CCN(CC)CCNC(=O)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide?
The InChIKey is PKOLTBBFTJODIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N7O2/c1-3-45(4-2)25-22-41-39(48)31-18-19-33-35(26-31)43-37(29-10-6-5-7-11-29)38(42-33)30-16-14-28(15-17-30)27-46-23-20-32(21-24-46)47-36-13-9-8-12-34(36)44-40(47)49/h5-19,26,32H,3-4,20-25,27H2,1-2H3,(H,41,48)(H,44,49).
What are the key properties of N-[2-(diethylamino)ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide?
N-[2-(diethylamino)ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide has a molecular weight of 653.83 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxamide is sourced from PubChem (CID 10055074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).