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

C20H21N3O3 — CID 99748739

IUPAC(3aR)-N-(3-methoxyphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCOc1cccc(NC(=O)c2ccc3c(c2)N(C)[C@H]2CCCN2C3=O)c1
InChIInChI=1S/C20H21N3O3/c1-22-17-11-13(19(24)21-14-5-3-6-15(12-14)26-2)8-9-16(17)20(25)23-10-4-7-18(22)23/h3,5-6,8-9,11-12,18H,4,7,10H2,1-2H3,(H,21,24)/t18-/m1/s1
InChIKeyJQLLZXQWTISLRX-GOSISDBHSA-N
MW351.41 g/mol
LogP2.96
Rot. Bonds3

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

(3aR)-N-(3-methoxyphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide (PubChem CID 99748739) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (3aR)-N-(3-methoxyphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound Name(3aR)-N-(3-methoxyphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
PubChem CID99748739
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(3aR)-N-(3-methoxyphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCOc1cccc(NC(=O)c2ccc3c(c2)N(C)[C@H]2CCCN2C3=O)c1
InChIInChI=1S/C20H21N3O3/c1-22-17-11-13(19(24)21-14-5-3-6-15(12-14)26-2)8-9-16(17)20(25)23-10-4-7-18(22)23/h3,5-6,8-9,11-12,18H,4,7,10H2,1-2H3,(H,21,24)/t18-/m1/s1
InChIKeyJQLLZXQWTISLRX-GOSISDBHSA-N
XLogP2.96
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5aS)-5-methyl-N-(3-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99759058
(3aR)-N-(3,4-dimethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99748792
(5aS)-5-methyl-12-oxo-N-[3-(trifluoromethyl)phenyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 99749097
(3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99751034
N-(4-ethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 122172203
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
(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
(5aS)-N-(4-bromophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99749609
N-(3-chloro-4-methylphenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054055
(5aR)-N-(4-ethoxyphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 99749232
5-methyl-N-(4-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 91907589

Frequently Asked Questions

What is the IUPAC name of (3aR)-N-(3-methoxyphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of (3aR)-N-(3-methoxyphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide (CID 99748739) is (3aR)-N-(3-methoxyphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for (3aR)-N-(3-methoxyphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for (3aR)-N-(3-methoxyphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide is COc1cccc(NC(=O)c2ccc3c(c2)N(C)[C@H]2CCCN2C3=O)c1.
What is the InChIKey of (3aR)-N-(3-methoxyphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The InChIKey is JQLLZXQWTISLRX-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-22-17-11-13(19(24)21-14-5-3-6-15(12-14)26-2)8-9-16(17)20(25)23-10-4-7-18(22)23/h3,5-6,8-9,11-12,18H,4,7,10H2,1-2H3,(H,21,24)/t18-/m1/s1.
What are the key properties of (3aR)-N-(3-methoxyphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
(3aR)-N-(3-methoxyphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-N-(3-methoxyphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 99748739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).