N-[2-(1-methylpyrrolidin-2-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide

C24H24N4O2 — CID 90644347

IUPACN-[2-(1-methylpyrrolidin-2-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
SMILESCN1CCCC1CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C24H24N4O2/c1-27-12-4-8-18(27)10-11-25-23(29)19-9-5-13-28-22(19)26-21-15-17-7-3-2-6-16(17)14-20(21)24(28)30/h2-3,5-7,9,13-15,18H,4,8,10-12H2,1H3,(H,25,29)
InChIKeyFCWDGRZECVKNPO-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.21
Rot. Bonds4

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

N-[2-(1-methylpyrrolidin-2-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide (PubChem CID 90644347) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[2-(1-methylpyrrolidin-2-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methylpyrrolidin-2-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
PubChem CID90644347
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC NameN-[2-(1-methylpyrrolidin-2-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
SMILESCN1CCCC1CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C24H24N4O2/c1-27-12-4-8-18(27)10-11-25-23(29)19-9-5-13-28-22(19)26-21-15-17-7-3-2-6-16(17)14-20(21)24(28)30/h2-3,5-7,9,13-15,18H,4,8,10-12H2,1H3,(H,25,29)
InChIKeyFCWDGRZECVKNPO-UHFFFAOYSA-N
XLogP3.21
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrrolidin-2-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The IUPAC name of N-[2-(1-methylpyrrolidin-2-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide (CID 90644347) is N-[2-(1-methylpyrrolidin-2-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide.
What is the SMILES notation for N-[2-(1-methylpyrrolidin-2-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The canonical SMILES for N-[2-(1-methylpyrrolidin-2-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide is CN1CCCC1CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12.
What is the InChIKey of N-[2-(1-methylpyrrolidin-2-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The InChIKey is FCWDGRZECVKNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-27-12-4-8-18(27)10-11-25-23(29)19-9-5-13-28-22(19)26-21-15-17-7-3-2-6-16(17)14-20(21)24(28)30/h2-3,5-7,9,13-15,18H,4,8,10-12H2,1H3,(H,25,29).
What are the key properties of N-[2-(1-methylpyrrolidin-2-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
N-[2-(1-methylpyrrolidin-2-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrrolidin-2-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide is sourced from PubChem (CID 90644347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).