[(1R,2R,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone

C27H24N2O5 — CID 100857544

IUPAC[(1R,2R,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone
SMILESCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@H]3C=Cc4ccccc4N3[C@H]2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C27H24N2O5/c1-33-22-15-13-19(16-23(22)34-2)24-25(29(31)32)21-14-12-17-8-6-7-11-20(17)28(21)26(24)27(30)18-9-4-3-5-10-18/h3-16,21,24-26H,1-2H3/t21-,24+,25+,26-/m1/s1
InChIKeyKMDKBKFJBUMUOR-CBRSEMLDSA-N
MW456.50 g/mol
LogP4.60
Rot. Bonds6

About [(1R,2R,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone

[(1R,2R,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone (PubChem CID 100857544) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is [(1R,2R,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,2R,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone
PubChem CID100857544
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name[(1R,2R,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone
SMILESCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@H]3C=Cc4ccccc4N3[C@H]2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C27H24N2O5/c1-33-22-15-13-19(16-23(22)34-2)24-25(29(31)32)21-14-12-17-8-6-7-11-20(17)28(21)26(24)27(30)18-9-4-3-5-10-18/h3-16,21,24-26H,1-2H3/t21-,24+,25+,26-/m1/s1
InChIKeyKMDKBKFJBUMUOR-CBRSEMLDSA-N
XLogP4.60
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R,2R,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone 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

[(1R,2R,3S,3aS)-2-(4-hydroxy-3-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone
CID 124817461
[(1R,2S,3R,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(4-methoxyphenyl)methanone
CID 42387280
[(1S,2S,3S,3aR)-2-(4-chlorophenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone
CID 51665477
[(1S,2S,3S,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone
CID 41012642
[(1R,2R,3R,3aR)-2-[4-(dimethylamino)phenyl]-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone
CID 100862051
(3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl)-thiophen-2-ylmethanone
CID 4134249
[(1S,2R,3S,3aS)-2-(4-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(benzotriazol-1-yl)methanone
CID 40894014
[(1S,2S,3R,3aS)-1-(3-nitrobenzoyl)-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-3-yl]-phenylmethanone
CID 41012654
(10S,11R,15S,16S)-16-(3,4-dimethoxybenzoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124818436
(10S,11R,15S,16S)-16-benzoyl-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51445720
methyl (1R,2R,3S,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(3-nitrobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 98457190
(10R,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(3-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124824517

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone?
The IUPAC name of [(1R,2R,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone (CID 100857544) is [(1R,2R,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone.
What is the SMILES notation for [(1R,2R,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone?
The canonical SMILES for [(1R,2R,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone is COc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@H]3C=Cc4ccccc4N3[C@H]2C(=O)c2ccccc2)cc1OC.
What is the InChIKey of [(1R,2R,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone?
The InChIKey is KMDKBKFJBUMUOR-CBRSEMLDSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-33-22-15-13-19(16-23(22)34-2)24-25(29(31)32)21-14-12-17-8-6-7-11-20(17)28(21)26(24)27(30)18-9-4-3-5-10-18/h3-16,21,24-26H,1-2H3/t21-,24+,25+,26-/m1/s1.
What are the key properties of [(1R,2R,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone?
[(1R,2R,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone has a molecular weight of 456.50 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone is sourced from PubChem (CID 100857544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).