(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(3-fluoro-4-nitrophenyl)spiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-2,4'-dione

C30H24Cl2F2N4O4 — CID 146426291

IUPAC(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(3-fluoro-4-nitrophenyl)spiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-2,4'-dione
SMILESO=C1[C@@H]2[C@H](CN1c1ccc([N+](=O)[O-])c(F)c1)N(CC1CC1)[C@]1(Cc3ccc(Cl)cc3NC1=O)[C@H]2c1cccc(Cl)c1F
InChIInChI=1S/C30H24Cl2F2N4O4/c31-17-7-6-16-12-30(29(40)35-22(16)10-17)26(19-2-1-3-20(32)27(19)34)25-24(37(30)13-15-4-5-15)14-36(28(25)39)18-8-9-23(38(41)42)21(33)11-18/h1-3,6-11,15,24-26H,4-5,12-14H2,(H,35,40)/t24-,25+,26-,30+/m0/s1
InChIKeyUKUSOYPYITWYRK-YRIIQKNPSA-N
MW613.45 g/mol
LogP5.95
Rot. Bonds5

About (3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(3-fluoro-4-nitrophenyl)spiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-2,4'-dione

(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(3-fluoro-4-nitrophenyl)spiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-2,4'-dione (PubChem CID 146426291) has the molecular formula C30H24Cl2F2N4O4 and a molecular weight of 613.45 g/mol. Its IUPAC name is (3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(3-fluoro-4-nitrophenyl)spiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-2,4'-dione.

Molecular Properties

Compound Name(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(3-fluoro-4-nitrophenyl)spiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-2,4'-dione
PubChem CID146426291
Molecular FormulaC30H24Cl2F2N4O4
Molecular Weight613.45 g/mol
Exact Mass612.11
IUPAC Name(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(3-fluoro-4-nitrophenyl)spiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-2,4'-dione
SMILESO=C1[C@@H]2[C@H](CN1c1ccc([N+](=O)[O-])c(F)c1)N(CC1CC1)[C@]1(Cc3ccc(Cl)cc3NC1=O)[C@H]2c1cccc(Cl)c1F
InChIInChI=1S/C30H24Cl2F2N4O4/c31-17-7-6-16-12-30(29(40)35-22(16)10-17)26(19-2-1-3-20(32)27(19)34)25-24(37(30)13-15-4-5-15)14-36(28(25)39)18-8-9-23(38(41)42)21(33)11-18/h1-3,6-11,15,24-26H,4-5,12-14H2,(H,35,40)/t24-,25+,26-,30+/m0/s1
InChIKeyUKUSOYPYITWYRK-YRIIQKNPSA-N
XLogP5.95
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.45
LogP ≤ 55.95
H-Bond Donors ≤ 51
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'}

Analyze (3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(3-fluoro-4-nitrophenyl)spiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-2,4'-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-(trifluoromethoxy)benzoate
CID 146426402
methyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-3-nitrobenzoate
CID 129264176
methyl 4-[(3R,3'S,3'aR,6'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclobutylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate
CID 118636492
methane;methyl 4-[(3R,3'S,3'aR,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-nitrobenzoate
CID 160957033
ethyl (3R,10'S,11'R,14'R)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxo-4'-(trifluoromethoxy)spiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate
CID 129271311
methyl (3R,10'S,11'R,14'R)-11'-(3-bromo-2-fluorophenyl)-7-chloro-13'-(cyclopropylmethyl)-2-oxospiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate
CID 129270972
methyl 4-[(3S,3'aS,6'aR)-3'-(3-bromo-2-fluorophenyl)-6-chloro-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-2-methoxybenzoate
CID 144988520
ethyl 4-[(3S,3'R,3'aS,7'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,5,7,7a-tetrahydro-3H-pyrrolo[2,3-c]pyridine]-6'-yl]-2-methyl-5-nitrobenzoate
CID 163844617
ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-2-methyl-3-nitrobenzoate;methane
CID 161485262
(3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclohexylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 130376372
4-[(2R,3S,3aR,5'E,6aS)-5'-[(E)-2-chlorobut-2-enylidene]-3-(3-chloro-2-fluorophenyl)-1-(cyclopropylmethyl)-4'-methylidene-2',4-dioxospiro[3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-2,3'-pyrrolidine]-5-yl]benzoic acid
CID 146426343
methyl 4-[2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclobutylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-nitrobenzoate
CID 129264063

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(3-fluoro-4-nitrophenyl)spiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-2,4'-dione?
The IUPAC name of (3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(3-fluoro-4-nitrophenyl)spiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-2,4'-dione (CID 146426291) is (3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(3-fluoro-4-nitrophenyl)spiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-2,4'-dione.
What is the SMILES notation for (3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(3-fluoro-4-nitrophenyl)spiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-2,4'-dione?
The canonical SMILES for (3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(3-fluoro-4-nitrophenyl)spiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-2,4'-dione is O=C1[C@@H]2[C@H](CN1c1ccc([N+](=O)[O-])c(F)c1)N(CC1CC1)[C@]1(Cc3ccc(Cl)cc3NC1=O)[C@H]2c1cccc(Cl)c1F.
What is the InChIKey of (3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(3-fluoro-4-nitrophenyl)spiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-2,4'-dione?
The InChIKey is UKUSOYPYITWYRK-YRIIQKNPSA-N. The full InChI is InChI=1S/C30H24Cl2F2N4O4/c31-17-7-6-16-12-30(29(40)35-22(16)10-17)26(19-2-1-3-20(32)27(19)34)25-24(37(30)13-15-4-5-15)14-36(28(25)39)18-8-9-23(38(41)42)21(33)11-18/h1-3,6-11,15,24-26H,4-5,12-14H2,(H,35,40)/t24-,25+,26-,30+/m0/s1.
What are the key properties of (3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(3-fluoro-4-nitrophenyl)spiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-2,4'-dione?
(3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(3-fluoro-4-nitrophenyl)spiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-2,4'-dione has a molecular weight of 613.45 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,3'aS,6'aR)-7-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(3-fluoro-4-nitrophenyl)spiro[1,4-dihydroquinoline-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-2,4'-dione is sourced from PubChem (CID 146426291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).