[(1S,2R,3S,3aS)-2-(4-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(benzotriazol-1-yl)methanone

C26H21N5O4 — CID 40894014

IUPAC[(1S,2R,3S,3aS)-2-(4-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(benzotriazol-1-yl)methanone
SMILESCOc1ccc([C@H]2[C@H]([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@@H]2C(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C26H21N5O4/c1-35-18-13-10-17(11-14-18)23-24(31(33)34)22-15-12-16-6-2-4-8-20(16)29(22)25(23)26(32)30-21-9-5-3-7-19(21)27-28-30/h2-15,22-25H,1H3/t22-,23-,24+,25-/m0/s1
InChIKeyOGWHSRIFGMCRDG-JBXUNAHCSA-N
MW467.49 g/mol
LogP3.79
Rot. Bonds4

About [(1S,2R,3S,3aS)-2-(4-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(benzotriazol-1-yl)methanone

[(1S,2R,3S,3aS)-2-(4-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(benzotriazol-1-yl)methanone (PubChem CID 40894014) has the molecular formula C26H21N5O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is [(1S,2R,3S,3aS)-2-(4-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(benzotriazol-1-yl)methanone.

Molecular Properties

Compound Name[(1S,2R,3S,3aS)-2-(4-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(benzotriazol-1-yl)methanone
PubChem CID40894014
Molecular FormulaC26H21N5O4
Molecular Weight467.49 g/mol
Exact Mass467.16
IUPAC Name[(1S,2R,3S,3aS)-2-(4-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(benzotriazol-1-yl)methanone
SMILESCOc1ccc([C@H]2[C@H]([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@@H]2C(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C26H21N5O4/c1-35-18-13-10-17(11-14-18)23-24(31(33)34)22-15-12-16-6-2-4-8-20(16)29(22)25(23)26(32)30-21-9-5-3-7-19(21)27-28-30/h2-15,22-25H,1H3/t22-,23-,24+,25-/m0/s1
InChIKeyOGWHSRIFGMCRDG-JBXUNAHCSA-N
XLogP3.79
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

16-(benzotriazole-1-carbonyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 5162854
[(1R,2S,3R,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(4-methoxyphenyl)methanone
CID 42387280
[(1R,2R,3R,3aR)-2-(3,4-dimethoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone
CID 100857544
(10S,11S,15S,16S)-16-(benzotriazole-1-carbonyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 40937834
[(1S,2S,3S,3aR)-2-(4-chlorophenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-phenylmethanone
CID 51665477
(3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl)-thiophen-2-ylmethanone
CID 4134249
[(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,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
16-(benzotriazole-1-carbonyl)-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3825248
[(1S,2S,3S,3aS)-3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(3-nitrophenyl)methanone
CID 41012642
(10S,11S,15R,16S)-16-(4-methoxybenzoyl)-13-(4-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 26916666
(10S,11R,15S,16R)-16-acetyl-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 7394410

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,3aS)-2-(4-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(benzotriazol-1-yl)methanone?
The IUPAC name of [(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) is [(1S,2R,3S,3aS)-2-(4-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(benzotriazol-1-yl)methanone.
What is the SMILES notation for [(1S,2R,3S,3aS)-2-(4-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(benzotriazol-1-yl)methanone?
The canonical SMILES for [(1S,2R,3S,3aS)-2-(4-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(benzotriazol-1-yl)methanone is COc1ccc([C@H]2[C@H]([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@@H]2C(=O)n2nnc3ccccc32)cc1.
What is the InChIKey of [(1S,2R,3S,3aS)-2-(4-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(benzotriazol-1-yl)methanone?
The InChIKey is OGWHSRIFGMCRDG-JBXUNAHCSA-N. The full InChI is InChI=1S/C26H21N5O4/c1-35-18-13-10-17(11-14-18)23-24(31(33)34)22-15-12-16-6-2-4-8-20(16)29(22)25(23)26(32)30-21-9-5-3-7-19(21)27-28-30/h2-15,22-25H,1H3/t22-,23-,24+,25-/m0/s1.
What are the key properties of [(1S,2R,3S,3aS)-2-(4-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(benzotriazol-1-yl)methanone?
[(1S,2R,3S,3aS)-2-(4-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(benzotriazol-1-yl)methanone has a molecular weight of 467.49 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,3aS)-2-(4-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(benzotriazol-1-yl)methanone is sourced from PubChem (CID 40894014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).