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

C21H19N3O3 — CID 3508056

IUPACN-(3-methoxypropyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
SMILESCOCCCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C21H19N3O3/c1-27-11-5-9-22-20(25)16-8-4-10-24-19(16)23-18-13-15-7-3-2-6-14(15)12-17(18)21(24)26/h2-4,6-8,10,12-13H,5,9,11H2,1H3,(H,22,25)
InChIKeyLDYLOSPDKCFVID-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.77
Rot. Bonds5

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

N-(3-methoxypropyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide (PubChem CID 3508056) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-(3-methoxypropyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
PubChem CID3508056
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC NameN-(3-methoxypropyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
SMILESCOCCCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C21H19N3O3/c1-27-11-5-9-22-20(25)16-8-4-10-24-19(16)23-18-13-15-7-3-2-6-14(15)12-17(18)21(24)26/h2-4,6-8,10,12-13H,5,9,11H2,1H3,(H,22,25)
InChIKeyLDYLOSPDKCFVID-UHFFFAOYSA-N
XLogP2.77
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.77
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-methoxypropyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide (CID 3508056) is N-(3-methoxypropyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide is COCCCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12.
What is the InChIKey of N-(3-methoxypropyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The InChIKey is LDYLOSPDKCFVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-27-11-5-9-22-20(25)16-8-4-10-24-19(16)23-18-13-15-7-3-2-6-14(15)12-17(18)21(24)26/h2-4,6-8,10,12-13H,5,9,11H2,1H3,(H,22,25).
What are the key properties of N-(3-methoxypropyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
N-(3-methoxypropyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide is sourced from PubChem (CID 3508056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).