N-(4-ethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide

C21H23N3O2 — CID 122172203

IUPACN-(4-ethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCCc1ccc(NC(=O)c2ccc3c(c2)N(C)C2CCCN2C3=O)cc1
InChIInChI=1S/C21H23N3O2/c1-3-14-6-9-16(10-7-14)22-20(25)15-8-11-17-18(13-15)23(2)19-5-4-12-24(19)21(17)26/h6-11,13,19H,3-5,12H2,1-2H3,(H,22,25)
InChIKeyCAWTUURUGSERBT-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.51
Rot. Bonds3

About N-(4-ethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide

N-(4-ethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide (PubChem CID 122172203) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
PubChem CID122172203
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-(4-ethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCCc1ccc(NC(=O)c2ccc3c(c2)N(C)C2CCCN2C3=O)cc1
InChIInChI=1S/C21H23N3O2/c1-3-14-6-9-16(10-7-14)22-20(25)15-8-11-17-18(13-15)23(2)19-5-4-12-24(19)21(17)26/h6-11,13,19H,3-5,12H2,1-2H3,(H,22,25)
InChIKeyCAWTUURUGSERBT-UHFFFAOYSA-N
XLogP3.51
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR)-N-(3,4-dimethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99748792
(5aS)-N-(4-bromophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99749609
N-(4-chlorophenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91809838
5-methyl-N-(4-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 91907589
(5aR)-N-(4-ethoxyphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 99749232
N-(4-cyanophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054039
(3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99751034
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 91907429
5-methyl-11-oxo-N-(4-sulfamoylphenyl)-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054064
(5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99749532
N-(3,5-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 91917746
N-(3-chloro-4-methylphenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054055

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of N-(4-ethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide (CID 122172203) is N-(4-ethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for N-(4-ethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide is CCc1ccc(NC(=O)c2ccc3c(c2)N(C)C2CCCN2C3=O)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The InChIKey is CAWTUURUGSERBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-3-14-6-9-16(10-7-14)22-20(25)15-8-11-17-18(13-15)23(2)19-5-4-12-24(19)21(17)26/h6-11,13,19H,3-5,12H2,1-2H3,(H,22,25).
What are the key properties of N-(4-ethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
N-(4-ethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 122172203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).