12-oxo-N-(2-pyrrolidin-1-ylethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide

C23H22N4O2 — CID 90644357

IUPAC12-oxo-N-(2-pyrrolidin-1-ylethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C23H22N4O2/c28-22(24-9-13-26-10-3-4-11-26)18-8-5-12-27-21(18)25-20-15-17-7-2-1-6-16(17)14-19(20)23(27)29/h1-2,5-8,12,14-15H,3-4,9-11,13H2,(H,24,28)
InChIKeyQTAFSEJFKCZGEE-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.83
Rot. Bonds4

About 12-oxo-N-(2-pyrrolidin-1-ylethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide

12-oxo-N-(2-pyrrolidin-1-ylethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide (PubChem CID 90644357) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 12-oxo-N-(2-pyrrolidin-1-ylethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide.

Molecular Properties

Compound Name12-oxo-N-(2-pyrrolidin-1-ylethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
PubChem CID90644357
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name12-oxo-N-(2-pyrrolidin-1-ylethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C23H22N4O2/c28-22(24-9-13-26-10-3-4-11-26)18-8-5-12-27-21(18)25-20-15-17-7-2-1-6-16(17)14-19(20)23(27)29/h1-2,5-8,12,14-15H,3-4,9-11,13H2,(H,24,28)
InChIKeyQTAFSEJFKCZGEE-UHFFFAOYSA-N
XLogP2.83
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Bmh-21
CID 3508054
benzo[g]quinazolin-4(3H)-one
CID 135518939
11-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2-propan-2-ylpyrido[2,1-b]quinazoline-8-carboxamide
CID 353192
2-amino-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide
CID 413634
1-N,5-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]naphthalene-1,5-dicarboxamide
CID 414306
N-(2-morpholin-4-ylethyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
CID 3508059
N-(6-aminohexyl)-2-[4-oxo-6-phenyl-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride
CID 45265560
2-(6-(3-(azetidin-1-ylmethyl)phenyl)-4-oxo-2-phenylquinazolin-3(4H)-yl)-N-cyclopentylacetamide
CID 54583808
N-(cyclopropylmethyl)-2-(4-oxo-2-phenyl-6-(3-(piperidin-1-ylmethyl)phenyl)quinazolin-3(4H)-yl)acetamide
CID 54586482
N-[4-(dimethylamino)butyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
CID 90644345
N-[3-(dimethylamino)propyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
CID 90644346
N-(azetidin-3-yl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
CID 90644349

Frequently Asked Questions

What is the IUPAC name of 12-oxo-N-(2-pyrrolidin-1-ylethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The IUPAC name of 12-oxo-N-(2-pyrrolidin-1-ylethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide (CID 90644357) is 12-oxo-N-(2-pyrrolidin-1-ylethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide.
What is the SMILES notation for 12-oxo-N-(2-pyrrolidin-1-ylethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The canonical SMILES for 12-oxo-N-(2-pyrrolidin-1-ylethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide is O=C(NCCN1CCCC1)c1cccn2c(=O)c3cc4ccccc4cc3nc12.
What is the InChIKey of 12-oxo-N-(2-pyrrolidin-1-ylethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The InChIKey is QTAFSEJFKCZGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c28-22(24-9-13-26-10-3-4-11-26)18-8-5-12-27-21(18)25-20-15-17-7-2-1-6-16(17)14-19(20)23(27)29/h1-2,5-8,12,14-15H,3-4,9-11,13H2,(H,24,28).
What are the key properties of 12-oxo-N-(2-pyrrolidin-1-ylethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
12-oxo-N-(2-pyrrolidin-1-ylethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-N-(2-pyrrolidin-1-ylethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide is sourced from PubChem (CID 90644357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).