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

C22H25N3O2 — CID 122172205

IUPAC4-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCc1ccc(CCNC(=O)c2ccc3c(c2)N(C)C2CCCN2C3=O)cc1
InChIInChI=1S/C22H25N3O2/c1-15-5-7-16(8-6-15)11-12-23-21(26)17-9-10-18-19(14-17)24(2)20-4-3-13-25(20)22(18)27/h5-10,14,20H,3-4,11-13H2,1-2H3,(H,23,26)
InChIKeyDKYVLFCJUISIFC-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.98
Rot. Bonds4

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

4-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide (PubChem CID 122172205) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
PubChem CID122172205
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name4-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCc1ccc(CCNC(=O)c2ccc3c(c2)N(C)C2CCCN2C3=O)cc1
InChIInChI=1S/C22H25N3O2/c1-15-5-7-16(8-6-15)11-12-23-21(26)17-9-10-18-19(14-17)24(2)20-4-3-13-25(20)22(18)27/h5-10,14,20H,3-4,11-13H2,1-2H3,(H,23,26)
InChIKeyDKYVLFCJUISIFC-UHFFFAOYSA-N
XLogP2.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS)-N-[(3,4-dimethylphenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99748895
(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
N-(4-ethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 122172203
N-[(2-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 122172202
N-benzyl-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91809756
N-cyclopentyl-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054001
(3aR)-N-(3,4-dimethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99748792
N-cycloheptyl-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91891160
5-methyl-N-[(2-methylphenyl)methyl]-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054017
(3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99751034
N-(1-benzylpiperidin-4-yl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 122172201

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of 4-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide (CID 122172205) is 4-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for 4-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide is Cc1ccc(CCNC(=O)c2ccc3c(c2)N(C)C2CCCN2C3=O)cc1.
What is the InChIKey of 4-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The InChIKey is DKYVLFCJUISIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15-5-7-16(8-6-15)11-12-23-21(26)17-9-10-18-19(14-17)24(2)20-4-3-13-25(20)22(18)27/h5-10,14,20H,3-4,11-13H2,1-2H3,(H,23,26).
What are the key properties of 4-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
4-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 122172205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).