[(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

C26H21N3O7 — CID 124817461

IUPAC[(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
SMILESCOc1cc([C@H]2[C@H]([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@H]2C(=O)c2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C26H21N3O7/c1-36-22-14-16(10-12-21(22)30)23-24(29(34)35)20-11-9-15-5-2-3-8-19(15)27(20)25(23)26(31)17-6-4-7-18(13-17)28(32)33/h2-14,20,23-25,30H,1H3/t20-,23-,24+,25+/m0/s1
InChIKeyDMYBEYYSUCWYDA-MNPDLOSFSA-N
MW487.47 g/mol
LogP4.20
Rot. Bonds6

About [(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

[(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 (PubChem CID 124817461) has the molecular formula C26H21N3O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124817461
Molecular FormulaC26H21N3O7
Molecular Weight487.47 g/mol
Exact Mass487.14
IUPAC Name[(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
SMILESCOc1cc([C@H]2[C@H]([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@H]2C(=O)c2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C26H21N3O7/c1-36-22-14-16(10-12-21(22)30)23-24(29(34)35)20-11-9-15-5-2-3-8-19(15)27(20)25(23)26(31)17-6-4-7-18(13-17)28(32)33/h2-14,20,23-25,30H,1H3/t20-,23-,24+,25+/m0/s1
InChIKeyDMYBEYYSUCWYDA-MNPDLOSFSA-N
XLogP4.20
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc([C@H]2[C@H]([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@H]2C(=O)c2cccc([N+](=O)[O-])c2)ccc1O.
What is the InChIKey of [(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?
The InChIKey is DMYBEYYSUCWYDA-MNPDLOSFSA-N. The full InChI is InChI=1S/C26H21N3O7/c1-36-22-14-16(10-12-21(22)30)23-24(29(34)35)20-11-9-15-5-2-3-8-19(15)27(20)25(23)26(31)17-6-4-7-18(13-17)28(32)33/h2-14,20,23-25,30H,1H3/t20-,23-,24+,25+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 487.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124817461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).