N-[3-(dimethylamino)propyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide

C22H22N4O2 — CID 90644346

IUPACN-[3-(dimethylamino)propyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
SMILESCN(C)CCCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C22H22N4O2/c1-25(2)11-6-10-23-21(27)17-9-5-12-26-20(17)24-19-14-16-8-4-3-7-15(16)13-18(19)22(26)28/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,23,27)
InChIKeyXVGSCMMLGFRPFR-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.68
Rot. Bonds5

About N-[3-(dimethylamino)propyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide

N-[3-(dimethylamino)propyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide (PubChem CID 90644346) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
PubChem CID90644346
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC NameN-[3-(dimethylamino)propyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
SMILESCN(C)CCCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C22H22N4O2/c1-25(2)11-6-10-23-21(27)17-9-5-12-26-20(17)24-19-14-16-8-4-3-7-15(16)13-18(19)22(26)28/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,23,27)
InChIKeyXVGSCMMLGFRPFR-UHFFFAOYSA-N
XLogP2.68
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide (CID 90644346) is N-[3-(dimethylamino)propyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide is CN(C)CCCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12.
What is the InChIKey of N-[3-(dimethylamino)propyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The InChIKey is XVGSCMMLGFRPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-25(2)11-6-10-23-21(27)17-9-5-12-26-20(17)24-19-14-16-8-4-3-7-15(16)13-18(19)22(26)28/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,23,27).
What are the key properties of N-[3-(dimethylamino)propyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
N-[3-(dimethylamino)propyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide is sourced from PubChem (CID 90644346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).