(4-nitrophenyl)-[(1R,2S,3R)-3-quinolin-2-ylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-yl]methanone

C33H20N4O3 — CID 162403713

IUPAC(4-nitrophenyl)-[(1R,2S,3R)-3-quinolin-2-ylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H](c2ccc3ccccc3n2)[C@@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C33H20N4O3/c38-31(20-13-16-21(17-14-20)37(39)40)29-28(27-18-15-19-7-1-4-10-24(19)34-27)33(29)23-9-3-2-8-22(23)30-32(33)36-26-12-6-5-11-25(26)35-30/h1-18,28-29H/t28-,29+,33+/m1/s1
InChIKeyQXRPWSDILZHOBB-NCXRXOCASA-N
MW520.55 g/mol
LogP6.65
Rot. Bonds4

About (4-nitrophenyl)-[(1R,2S,3R)-3-quinolin-2-ylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-yl]methanone

(4-nitrophenyl)-[(1R,2S,3R)-3-quinolin-2-ylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-yl]methanone (PubChem CID 162403713) has the molecular formula C33H20N4O3 and a molecular weight of 520.55 g/mol. Its IUPAC name is (4-nitrophenyl)-[(1R,2S,3R)-3-quinolin-2-ylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-yl]methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-[(1R,2S,3R)-3-quinolin-2-ylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-yl]methanone
PubChem CID162403713
Molecular FormulaC33H20N4O3
Molecular Weight520.55 g/mol
Exact Mass520.15
IUPAC Name(4-nitrophenyl)-[(1R,2S,3R)-3-quinolin-2-ylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H](c2ccc3ccccc3n2)[C@@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C33H20N4O3/c38-31(20-13-16-21(17-14-20)37(39)40)29-28(27-18-15-19-7-1-4-10-24(19)34-27)33(29)23-9-3-2-8-22(23)30-32(33)36-26-12-6-5-11-25(26)35-30/h1-18,28-29H/t28-,29+,33+/m1/s1
InChIKeyQXRPWSDILZHOBB-NCXRXOCASA-N
XLogP6.65
TPSA98.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 56.65
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'}

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Related Compounds

ethyl (1R,2S,3S)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate
CID 162403703
(4-nitrophenyl)-(2-phenylquinolin-3-yl)methanone
CID 137346253
1-(4-bromophenyl)-2-(11-hydroxyindeno[1,2-b]quinoxalin-11-yl)ethanone
CID 122186882
[(1R,2R,3R,3aR)-1-(4-nitrophenyl)-2-phenyl-4-quinolin-2-yl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-3-yl]-phenylmethanone
CID 124715183
(4R,5S)-4-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
CID 98546550
N-benzo[cd]indol-2-yl-4-nitrobenzamide
CID 3878556
cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile
CID 11449929
4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide
CID 3100260
[2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate
CID 23764902
(1'R,2'S,3S,3'aR)-5'-methyl-1'-(4-nitrobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98455032
[2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 19132559
(1'R,2'S,3R,3'aR)-2'-(4-methoxybenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98456047

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-[(1R,2S,3R)-3-quinolin-2-ylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-yl]methanone?
The IUPAC name of (4-nitrophenyl)-[(1R,2S,3R)-3-quinolin-2-ylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-yl]methanone (CID 162403713) is (4-nitrophenyl)-[(1R,2S,3R)-3-quinolin-2-ylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-yl]methanone.
What is the SMILES notation for (4-nitrophenyl)-[(1R,2S,3R)-3-quinolin-2-ylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-yl]methanone?
The canonical SMILES for (4-nitrophenyl)-[(1R,2S,3R)-3-quinolin-2-ylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H](c2ccc3ccccc3n2)[C@@]12c1ccccc1-c1nc3ccccc3nc12.
What is the InChIKey of (4-nitrophenyl)-[(1R,2S,3R)-3-quinolin-2-ylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-yl]methanone?
The InChIKey is QXRPWSDILZHOBB-NCXRXOCASA-N. The full InChI is InChI=1S/C33H20N4O3/c38-31(20-13-16-21(17-14-20)37(39)40)29-28(27-18-15-19-7-1-4-10-24(19)34-27)33(29)23-9-3-2-8-22(23)30-32(33)36-26-12-6-5-11-25(26)35-30/h1-18,28-29H/t28-,29+,33+/m1/s1.
What are the key properties of (4-nitrophenyl)-[(1R,2S,3R)-3-quinolin-2-ylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-yl]methanone?
(4-nitrophenyl)-[(1R,2S,3R)-3-quinolin-2-ylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-yl]methanone has a molecular weight of 520.55 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[(1R,2S,3R)-3-quinolin-2-ylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-yl]methanone is sourced from PubChem (CID 162403713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).