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

C22H20N4O2 — CID 162763983

IUPAC12-oxo-N-(pyrrolidin-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
SMILESO=C(NCC1CCCN1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C22H20N4O2/c27-21(24-13-16-7-3-9-23-16)17-8-4-10-26-20(17)25-19-12-15-6-2-1-5-14(15)11-18(19)22(26)28/h1-2,4-6,8,10-12,16,23H,3,7,9,13H2,(H,24,27)
InChIKeyAUAJLPWZXMONNS-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.48
Rot. Bonds3

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

12-oxo-N-(pyrrolidin-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide (PubChem CID 162763983) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 12-oxo-N-(pyrrolidin-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide.

Molecular Properties

Compound Name12-oxo-N-(pyrrolidin-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
PubChem CID162763983
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name12-oxo-N-(pyrrolidin-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
SMILESO=C(NCC1CCCN1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C22H20N4O2/c27-21(24-13-16-7-3-9-23-16)17-8-4-10-26-20(17)25-19-12-15-6-2-1-5-14(15)11-18(19)22(26)28/h1-2,4-6,8,10-12,16,23H,3,7,9,13H2,(H,24,27)
InChIKeyAUAJLPWZXMONNS-UHFFFAOYSA-N
XLogP2.48
TPSA75.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-oxo-N-(pyrrolidin-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The IUPAC name of 12-oxo-N-(pyrrolidin-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide (CID 162763983) is 12-oxo-N-(pyrrolidin-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide.
What is the SMILES notation for 12-oxo-N-(pyrrolidin-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The canonical SMILES for 12-oxo-N-(pyrrolidin-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide is O=C(NCC1CCCN1)c1cccn2c(=O)c3cc4ccccc4cc3nc12.
What is the InChIKey of 12-oxo-N-(pyrrolidin-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The InChIKey is AUAJLPWZXMONNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c27-21(24-13-16-7-3-9-23-16)17-8-4-10-26-20(17)25-19-12-15-6-2-1-5-14(15)11-18(19)22(26)28/h1-2,4-6,8,10-12,16,23H,3,7,9,13H2,(H,24,27).
What are the key properties of 12-oxo-N-(pyrrolidin-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
12-oxo-N-(pyrrolidin-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-N-(pyrrolidin-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide is sourced from PubChem (CID 162763983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).