[(1R,2R,3R,3aR)-2-[4-(dimethylamino)phenyl]-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone

C27H24N4O5 — CID 100862051

IUPAC[(1R,2R,3R,3aR)-2-[4-(dimethylamino)phenyl]-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone
SMILESCN(C)c1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@H]3C=Cc4ccccc4N3[C@H]2C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H24N4O5/c1-28(2)20-13-10-18(11-14-20)24-25(31(35)36)23-15-12-17-6-3-4-9-22(17)29(23)26(24)27(32)19-7-5-8-21(16-19)30(33)34/h3-16,23-26H,1-2H3/t23-,24+,25+,26-/m1/s1
InChIKeyAXVIKEQTAYLUKG-KEVKATSASA-N
MW484.51 g/mol
LogP4.56
Rot. Bonds6

About [(1R,2R,3R,3aR)-2-[4-(dimethylamino)phenyl]-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone

[(1R,2R,3R,3aR)-2-[4-(dimethylamino)phenyl]-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 100862051) has the molecular formula C27H24N4O5 and a molecular weight of 484.51 g/mol. Its IUPAC name is [(1R,2R,3R,3aR)-2-[4-(dimethylamino)phenyl]-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(1R,2R,3R,3aR)-2-[4-(dimethylamino)phenyl]-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone
PubChem CID100862051
Molecular FormulaC27H24N4O5
Molecular Weight484.51 g/mol
Exact Mass484.17
IUPAC Name[(1R,2R,3R,3aR)-2-[4-(dimethylamino)phenyl]-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone
SMILESCN(C)c1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@H]3C=Cc4ccccc4N3[C@H]2C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H24N4O5/c1-28(2)20-13-10-18(11-14-20)24-25(31(35)36)23-15-12-17-6-3-4-9-22(17)29(23)26(24)27(32)19-7-5-8-21(16-19)30(33)34/h3-16,23-26H,1-2H3/t23-,24+,25+,26-/m1/s1
InChIKeyAXVIKEQTAYLUKG-KEVKATSASA-N
XLogP4.56
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(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,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
[(1S,2S,3R,3aS)-1-(3-nitrobenzoyl)-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-3-yl]-phenylmethanone
CID 41012654
[(1S,2S,3S,3aR)-2-(4-chlorophenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone
CID 51665477
(10R,11R,15R,16S)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124779139
[(1R,2R,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone
CID 100857544
[(1R,2S,3R,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(4-methoxyphenyl)methanone
CID 42387280
(3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl)-thiophen-2-ylmethanone
CID 4134249
(10R,11R,15R,16S)-13-(4-butoxyphenyl)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 6580619
(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
(10R,11S,15S,16R)-16-benzoyl-13-(2-chloro-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51555773
(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-[4-(dimethylamino)phenyl]-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [(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) is [(1R,2R,3R,3aR)-2-[4-(dimethylamino)phenyl]-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [(1R,2R,3R,3aR)-2-[4-(dimethylamino)phenyl]-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [(1R,2R,3R,3aR)-2-[4-(dimethylamino)phenyl]-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone is CN(C)c1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@H]3C=Cc4ccccc4N3[C@H]2C(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(1R,2R,3R,3aR)-2-[4-(dimethylamino)phenyl]-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is AXVIKEQTAYLUKG-KEVKATSASA-N. The full InChI is InChI=1S/C27H24N4O5/c1-28(2)20-13-10-18(11-14-20)24-25(31(35)36)23-15-12-17-6-3-4-9-22(17)29(23)26(24)27(32)19-7-5-8-21(16-19)30(33)34/h3-16,23-26H,1-2H3/t23-,24+,25+,26-/m1/s1.
What are the key properties of [(1R,2R,3R,3aR)-2-[4-(dimethylamino)phenyl]-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone?
[(1R,2R,3R,3aR)-2-[4-(dimethylamino)phenyl]-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 484.51 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,3aR)-2-[4-(dimethylamino)phenyl]-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 100862051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).