(2R,3aR)-4-anilino-2,3a-dimethyl-2-[4-(2-methylpropyl)phenyl]-3H-pyrrolo[1,2-a]quinazoline-1,5-dione

C29H31N3O2 — CID 57384202

IUPAC(2R,3aR)-4-anilino-2,3a-dimethyl-2-[4-(2-methylpropyl)phenyl]-3H-pyrrolo[1,2-a]quinazoline-1,5-dione
SMILESCC(C)Cc1ccc([C@@]2(C)C[C@@]3(C)N(Nc4ccccc4)C(=O)c4ccccc4N3C2=O)cc1
InChIInChI=1S/C29H31N3O2/c1-20(2)18-21-14-16-22(17-15-21)28(3)19-29(4)31(27(28)34)25-13-9-8-12-24(25)26(33)32(29)30-23-10-6-5-7-11-23/h5-17,20,30H,18-19H2,1-4H3/t28-,29-/m1/s1
InChIKeyHCQQDVMCGXOEMO-FQLXRVMXSA-N
MW453.59 g/mol
LogP5.78
Rot. Bonds5

About (2R,3aR)-4-anilino-2,3a-dimethyl-2-[4-(2-methylpropyl)phenyl]-3H-pyrrolo[1,2-a]quinazoline-1,5-dione

(2R,3aR)-4-anilino-2,3a-dimethyl-2-[4-(2-methylpropyl)phenyl]-3H-pyrrolo[1,2-a]quinazoline-1,5-dione (PubChem CID 57384202) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is (2R,3aR)-4-anilino-2,3a-dimethyl-2-[4-(2-methylpropyl)phenyl]-3H-pyrrolo[1,2-a]quinazoline-1,5-dione.

Molecular Properties

Compound Name(2R,3aR)-4-anilino-2,3a-dimethyl-2-[4-(2-methylpropyl)phenyl]-3H-pyrrolo[1,2-a]quinazoline-1,5-dione
PubChem CID57384202
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name(2R,3aR)-4-anilino-2,3a-dimethyl-2-[4-(2-methylpropyl)phenyl]-3H-pyrrolo[1,2-a]quinazoline-1,5-dione
SMILESCC(C)Cc1ccc([C@@]2(C)C[C@@]3(C)N(Nc4ccccc4)C(=O)c4ccccc4N3C2=O)cc1
InChIInChI=1S/C29H31N3O2/c1-20(2)18-21-14-16-22(17-15-21)28(3)19-29(4)31(27(28)34)25-13-9-8-12-24(25)26(33)32(29)30-23-10-6-5-7-11-23/h5-17,20,30H,18-19H2,1-4H3/t28-,29-/m1/s1
InChIKeyHCQQDVMCGXOEMO-FQLXRVMXSA-N
XLogP5.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3aR)-4-anilino-2,3a-dimethyl-2-[4-(2-methylpropyl)phenyl]-3H-pyrrolo[1,2-a]quinazoline-1,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-anilino-6a-methylisoindolo[2,1-a]quinazoline-5,11-dione
CID 57387965
4-(2-bromoanilino)-3a-methylspiro[3H-pyrrolo[1,2-a]quinazoline-2,1'-cyclopentane]-1,5-dione
CID 57384204
4-(3-chloroanilino)-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 57387741
4-anilino-3a,7-dimethyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 57387739
1-[[4-(2-methylpropyl)anilino]methyl]cyclopropane-1-carboxylic acid
CID 115242698
[2,2-dimethyl-1-[4-(2-methylpropyl)phenyl]cyclopropyl]methanol
CID 116842625
3-methyl-3-[4-(2-methylpropyl)phenyl]thiiran-2-one
CID 88708350
N-(3-acetamidophenyl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 75269414
2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid
CID 28819151
ethane;2-methylpropylbenzene
CID 162200929
[4-(2-methylpropyl)phenyl]carbamic acid
CID 115170610
4-methyl-4-[4-(2-methylpropyl)phenyl]piperidine
CID 63156729

Frequently Asked Questions

What is the IUPAC name of (2R,3aR)-4-anilino-2,3a-dimethyl-2-[4-(2-methylpropyl)phenyl]-3H-pyrrolo[1,2-a]quinazoline-1,5-dione?
The IUPAC name of (2R,3aR)-4-anilino-2,3a-dimethyl-2-[4-(2-methylpropyl)phenyl]-3H-pyrrolo[1,2-a]quinazoline-1,5-dione (CID 57384202) is (2R,3aR)-4-anilino-2,3a-dimethyl-2-[4-(2-methylpropyl)phenyl]-3H-pyrrolo[1,2-a]quinazoline-1,5-dione.
What is the SMILES notation for (2R,3aR)-4-anilino-2,3a-dimethyl-2-[4-(2-methylpropyl)phenyl]-3H-pyrrolo[1,2-a]quinazoline-1,5-dione?
The canonical SMILES for (2R,3aR)-4-anilino-2,3a-dimethyl-2-[4-(2-methylpropyl)phenyl]-3H-pyrrolo[1,2-a]quinazoline-1,5-dione is CC(C)Cc1ccc([C@@]2(C)C[C@@]3(C)N(Nc4ccccc4)C(=O)c4ccccc4N3C2=O)cc1.
What is the InChIKey of (2R,3aR)-4-anilino-2,3a-dimethyl-2-[4-(2-methylpropyl)phenyl]-3H-pyrrolo[1,2-a]quinazoline-1,5-dione?
The InChIKey is HCQQDVMCGXOEMO-FQLXRVMXSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-20(2)18-21-14-16-22(17-15-21)28(3)19-29(4)31(27(28)34)25-13-9-8-12-24(25)26(33)32(29)30-23-10-6-5-7-11-23/h5-17,20,30H,18-19H2,1-4H3/t28-,29-/m1/s1.
What are the key properties of (2R,3aR)-4-anilino-2,3a-dimethyl-2-[4-(2-methylpropyl)phenyl]-3H-pyrrolo[1,2-a]quinazoline-1,5-dione?
(2R,3aR)-4-anilino-2,3a-dimethyl-2-[4-(2-methylpropyl)phenyl]-3H-pyrrolo[1,2-a]quinazoline-1,5-dione has a molecular weight of 453.59 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR)-4-anilino-2,3a-dimethyl-2-[4-(2-methylpropyl)phenyl]-3H-pyrrolo[1,2-a]quinazoline-1,5-dione is sourced from PubChem (CID 57384202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).