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

C22H25N3O2 — CID 99748895

IUPAC(3aS)-N-[(3,4-dimethylphenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)N(C)[C@@H]2CCCN2C3=O)cc1C
InChIInChI=1S/C22H25N3O2/c1-14-6-7-16(11-15(14)2)13-23-21(26)17-8-9-18-19(12-17)24(3)20-5-4-10-25(20)22(18)27/h6-9,11-12,20H,4-5,10,13H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeyKJHRTVZPMYPTGM-FQEVSTJZSA-N
MW363.46 g/mol
LogP3.25
Rot. Bonds3

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

(3aS)-N-[(3,4-dimethylphenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide (PubChem CID 99748895) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (3aS)-N-[(3,4-dimethylphenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound Name(3aS)-N-[(3,4-dimethylphenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
PubChem CID99748895
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(3aS)-N-[(3,4-dimethylphenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)N(C)[C@@H]2CCCN2C3=O)cc1C
InChIInChI=1S/C22H25N3O2/c1-14-6-7-16(11-15(14)2)13-23-21(26)17-8-9-18-19(12-17)24(3)20-5-4-10-25(20)22(18)27/h6-9,11-12,20H,4-5,10,13H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeyKJHRTVZPMYPTGM-FQEVSTJZSA-N
XLogP3.25
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR)-N-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99748836
N-[(4-bromophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 122172229
4-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 122172205
N-benzyl-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91809756
(3aR)-N-(3,4-dimethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99748792
N-[(3-fluorophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054020
5-methyl-N-[(2-methylphenyl)methyl]-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054017
5-methyl-11-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054021
N-[(2-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 122172202
N-(4-ethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 122172203
N-cyclopentyl-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054001
(3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99751034

Frequently Asked Questions

What is the IUPAC name of (3aS)-N-[(3,4-dimethylphenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of (3aS)-N-[(3,4-dimethylphenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide (CID 99748895) is (3aS)-N-[(3,4-dimethylphenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for (3aS)-N-[(3,4-dimethylphenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for (3aS)-N-[(3,4-dimethylphenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide is Cc1ccc(CNC(=O)c2ccc3c(c2)N(C)[C@@H]2CCCN2C3=O)cc1C.
What is the InChIKey of (3aS)-N-[(3,4-dimethylphenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The InChIKey is KJHRTVZPMYPTGM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-14-6-7-16(11-15(14)2)13-23-21(26)17-8-9-18-19(12-17)24(3)20-5-4-10-25(20)22(18)27/h6-9,11-12,20H,4-5,10,13H2,1-3H3,(H,23,26)/t20-/m0/s1.
What are the key properties of (3aS)-N-[(3,4-dimethylphenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
(3aS)-N-[(3,4-dimethylphenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-N-[(3,4-dimethylphenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 99748895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).