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

C22H21N3O2 — CID 3508057

IUPACN-(3-methylbutyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
SMILESCC(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C22H21N3O2/c1-14(2)9-10-23-21(26)17-8-5-11-25-20(17)24-19-13-16-7-4-3-6-15(16)12-18(19)22(25)27/h3-8,11-14H,9-10H2,1-2H3,(H,23,26)
InChIKeyHUKKPTWIXSIFPW-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.78
Rot. Bonds4

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

N-(3-methylbutyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide (PubChem CID 3508057) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is N-(3-methylbutyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
PubChem CID3508057
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC NameN-(3-methylbutyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
SMILESCC(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIInChI=1S/C22H21N3O2/c1-14(2)9-10-23-21(26)17-8-5-11-25-20(17)24-19-13-16-7-4-3-6-15(16)12-18(19)22(25)27/h3-8,11-14H,9-10H2,1-2H3,(H,23,26)
InChIKeyHUKKPTWIXSIFPW-UHFFFAOYSA-N
XLogP3.78
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methylbutyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The IUPAC name of N-(3-methylbutyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide (CID 3508057) is N-(3-methylbutyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide is CC(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12.
What is the InChIKey of N-(3-methylbutyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
The InChIKey is HUKKPTWIXSIFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-14(2)9-10-23-21(26)17-8-5-11-25-20(17)24-19-13-16-7-4-3-6-15(16)12-18(19)22(25)27/h3-8,11-14H,9-10H2,1-2H3,(H,23,26).
What are the key properties of N-(3-methylbutyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide?
N-(3-methylbutyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide is sourced from PubChem (CID 3508057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).