[(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

C40H29N3O3 — CID 124715183

IUPAC[(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
SMILESO=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C(c3ccc4ccccc4n3)[C@@H]12
InChIInChI=1S/C40H29N3O3/c44-40(29-14-5-2-6-15-29)37-36(27-12-3-1-4-13-27)38(28-19-22-31(23-20-28)43(45)46)42-35-18-10-8-16-30(35)25-32(39(37)42)34-24-21-26-11-7-9-17-33(26)41-34/h1-25,36-39H/t36-,37+,38-,39-/m0/s1
InChIKeyNYXWOKXMYHHPEP-XERMPXOXSA-N
MW599.69 g/mol
LogP8.91
Rot. Bonds6

About [(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

[(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 (PubChem CID 124715183) has the molecular formula C40H29N3O3 and a molecular weight of 599.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124715183
Molecular FormulaC40H29N3O3
Molecular Weight599.69 g/mol
Exact Mass599.22
IUPAC Name[(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
SMILESO=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C(c3ccc4ccccc4n3)[C@@H]12
InChIInChI=1S/C40H29N3O3/c44-40(29-14-5-2-6-15-29)37-36(27-12-3-1-4-13-27)38(28-19-22-31(23-20-28)43(45)46)42-35-18-10-8-16-30(35)25-32(39(37)42)34-24-21-26-11-7-9-17-33(26)41-34/h1-25,36-39H/t36-,37+,38-,39-/m0/s1
InChIKeyNYXWOKXMYHHPEP-XERMPXOXSA-N
XLogP8.91
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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CID 102104980
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CID 41012654
4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 23992015
N-[(2S,3R,4R)-4-benzoyl-3-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrido[1,2-a]benzimidazol-2-yl]benzamide
CID 98946136
[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]-phenylmethanone
CID 24987775
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
1-[3-benzoyl-2-(4-methylphenyl)-4-(4-nitrophenyl)-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 23848217
(4-nitrophenyl)-[(1R,2S,3R)-3-quinolin-2-ylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-yl]methanone
CID 162403713
2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide
CID 122396351
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone
CID 11779363
1-(4-nitrophenyl)-5-phenyl-2-(4-phenylphenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline
CID 102275823

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C(c3ccc4ccccc4n3)[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is NYXWOKXMYHHPEP-XERMPXOXSA-N. The full InChI is InChI=1S/C40H29N3O3/c44-40(29-14-5-2-6-15-29)37-36(27-12-3-1-4-13-27)38(28-19-22-31(23-20-28)43(45)46)42-35-18-10-8-16-30(35)25-32(39(37)42)34-24-21-26-11-7-9-17-33(26)41-34/h1-25,36-39H/t36-,37+,38-,39-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 599.69 g/mol, XLogP of 8.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124715183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).