3-(6-acetyl-1H-benzimidazol-2-yl)-4-amino-1H-quinolin-2-one;2-(4-amino-2-oxo-1H-quinolin-3-yl)-N-ethyl-N-methyl-3H-benzimidazole-5-carboxamide

C38H33N9O4 — CID 158946826

IUPAC3-(6-acetyl-1H-benzimidazol-2-yl)-4-amino-1H-quinolin-2-one;2-(4-amino-2-oxo-1H-quinolin-3-yl)-N-ethyl-N-methyl-3H-benzimidazole-5-carboxamide
SMILESCC(=O)c1ccc2nc(-c3c(N)c4ccccc4[nH]c3=O)[nH]c2c1.CCN(C)C(=O)c1ccc2nc(-c3c(N)c4ccccc4[nH]c3=O)[nH]c2c1
InChIInChI=1S/C20H19N5O2.C18H14N4O2/c1-3-25(2)20(27)11-8-9-14-15(10-11)23-18(22-14)16-17(21)12-6-4-5-7-13(12)24-19(16)26;1-9(23)10-6-7-13-14(8-10)21-17(20-13)15-16(19)11-4-2-3-5-12(11)22-18(15)24/h4-10H,3H2,1-2H3,(H,22,23)(H3,21,24,26);2-8H,1H3,(H,20,21)(H3,19,22,24)
InChIKeyJKXQKBTWDHQZHD-UHFFFAOYSA-N
MW679.74 g/mol
LogP5.60
Rot. Bonds5

About 3-(6-acetyl-1H-benzimidazol-2-yl)-4-amino-1H-quinolin-2-one;2-(4-amino-2-oxo-1H-quinolin-3-yl)-N-ethyl-N-methyl-3H-benzimidazole-5-carboxamide

3-(6-acetyl-1H-benzimidazol-2-yl)-4-amino-1H-quinolin-2-one;2-(4-amino-2-oxo-1H-quinolin-3-yl)-N-ethyl-N-methyl-3H-benzimidazole-5-carboxamide (PubChem CID 158946826) has the molecular formula C38H33N9O4 and a molecular weight of 679.74 g/mol. Its IUPAC name is 3-(6-acetyl-1H-benzimidazol-2-yl)-4-amino-1H-quinolin-2-one;2-(4-amino-2-oxo-1H-quinolin-3-yl)-N-ethyl-N-methyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-(6-acetyl-1H-benzimidazol-2-yl)-4-amino-1H-quinolin-2-one;2-(4-amino-2-oxo-1H-quinolin-3-yl)-N-ethyl-N-methyl-3H-benzimidazole-5-carboxamide
PubChem CID158946826
Molecular FormulaC38H33N9O4
Molecular Weight679.74 g/mol
Exact Mass679.27
IUPAC Name3-(6-acetyl-1H-benzimidazol-2-yl)-4-amino-1H-quinolin-2-one;2-(4-amino-2-oxo-1H-quinolin-3-yl)-N-ethyl-N-methyl-3H-benzimidazole-5-carboxamide
SMILESCC(=O)c1ccc2nc(-c3c(N)c4ccccc4[nH]c3=O)[nH]c2c1.CCN(C)C(=O)c1ccc2nc(-c3c(N)c4ccccc4[nH]c3=O)[nH]c2c1
InChIInChI=1S/C20H19N5O2.C18H14N4O2/c1-3-25(2)20(27)11-8-9-14-15(10-11)23-18(22-14)16-17(21)12-6-4-5-7-13(12)24-19(16)26;1-9(23)10-6-7-13-14(8-10)21-17(20-13)15-16(19)11-4-2-3-5-12(11)22-18(15)24/h4-10H,3H2,1-2H3,(H,22,23)(H3,21,24,26);2-8H,1H3,(H,20,21)(H3,19,22,24)
InChIKeyJKXQKBTWDHQZHD-UHFFFAOYSA-N
XLogP5.60
TPSA212.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.74
LogP ≤ 55.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(6-acetyl-1H-benzimidazol-2-yl)-4-amino-1H-quinolin-2-one;2-(4-amino-2-oxo-1H-quinolin-3-yl)-N-ethyl-N-methyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of 3-(6-acetyl-1H-benzimidazol-2-yl)-4-amino-1H-quinolin-2-one;2-(4-amino-2-oxo-1H-quinolin-3-yl)-N-ethyl-N-methyl-3H-benzimidazole-5-carboxamide (CID 158946826) is 3-(6-acetyl-1H-benzimidazol-2-yl)-4-amino-1H-quinolin-2-one;2-(4-amino-2-oxo-1H-quinolin-3-yl)-N-ethyl-N-methyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 3-(6-acetyl-1H-benzimidazol-2-yl)-4-amino-1H-quinolin-2-one;2-(4-amino-2-oxo-1H-quinolin-3-yl)-N-ethyl-N-methyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 3-(6-acetyl-1H-benzimidazol-2-yl)-4-amino-1H-quinolin-2-one;2-(4-amino-2-oxo-1H-quinolin-3-yl)-N-ethyl-N-methyl-3H-benzimidazole-5-carboxamide is CC(=O)c1ccc2nc(-c3c(N)c4ccccc4[nH]c3=O)[nH]c2c1.CCN(C)C(=O)c1ccc2nc(-c3c(N)c4ccccc4[nH]c3=O)[nH]c2c1.
What is the InChIKey of 3-(6-acetyl-1H-benzimidazol-2-yl)-4-amino-1H-quinolin-2-one;2-(4-amino-2-oxo-1H-quinolin-3-yl)-N-ethyl-N-methyl-3H-benzimidazole-5-carboxamide?
The InChIKey is JKXQKBTWDHQZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2.C18H14N4O2/c1-3-25(2)20(27)11-8-9-14-15(10-11)23-18(22-14)16-17(21)12-6-4-5-7-13(12)24-19(16)26;1-9(23)10-6-7-13-14(8-10)21-17(20-13)15-16(19)11-4-2-3-5-12(11)22-18(15)24/h4-10H,3H2,1-2H3,(H,22,23)(H3,21,24,26);2-8H,1H3,(H,20,21)(H3,19,22,24).
What are the key properties of 3-(6-acetyl-1H-benzimidazol-2-yl)-4-amino-1H-quinolin-2-one;2-(4-amino-2-oxo-1H-quinolin-3-yl)-N-ethyl-N-methyl-3H-benzimidazole-5-carboxamide?
3-(6-acetyl-1H-benzimidazol-2-yl)-4-amino-1H-quinolin-2-one;2-(4-amino-2-oxo-1H-quinolin-3-yl)-N-ethyl-N-methyl-3H-benzimidazole-5-carboxamide has a molecular weight of 679.74 g/mol, XLogP of 5.60, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-acetyl-1H-benzimidazol-2-yl)-4-amino-1H-quinolin-2-one;2-(4-amino-2-oxo-1H-quinolin-3-yl)-N-ethyl-N-methyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 158946826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).