(3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C30H31N3O4 — CID 129424634

IUPAC(3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H]1CC[C@H]2C(=O)N(c3ccc(NCCC(c4ccccc4)c4ccccc4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1
InChIInChI=1S/C30H31N3O4/c1-20-12-14-25-26(18-20)30(35)32(29(25)34)23-13-15-27(28(19-23)33(36)37)31-17-16-24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,13,15,19-20,24-26,31H,12,14,16-18H2,1H3/t20-,25-,26+/m1/s1
InChIKeyYBNIUPYXOUSMLI-VANUSSGQSA-N
MW497.60 g/mol
LogP6.15
Rot. Bonds8

About (3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 129424634) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is (3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID129424634
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name(3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H]1CC[C@H]2C(=O)N(c3ccc(NCCC(c4ccccc4)c4ccccc4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1
InChIInChI=1S/C30H31N3O4/c1-20-12-14-25-26(18-20)30(35)32(29(25)34)23-13-15-27(28(19-23)33(36)37)31-17-16-24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,13,15,19-20,24-26,31H,12,14,16-18H2,1H3/t20-,25-,26+/m1/s1
InChIKeyYBNIUPYXOUSMLI-VANUSSGQSA-N
XLogP6.15
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 56.15
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aS)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92697377
(3aR,5R,7aS)-2-[4-[2-(3-fluorophenyl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98365254
2-[4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15995030
(3aS,5R,7aS)-2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129424618
(3aR,5R,7aR)-5-methyl-2-[4-(3-methylanilino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98612819
(3aR,5S,7aR)-5-methyl-2-[4-[(3-methyl-1,2-oxazol-5-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100893616
2-[4-[benzyl(2-phenylethyl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 46374463
(3aS,7aR)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364622
2-[4-[2-(3-methoxyphenyl)ethylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15996967
4-[2-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(2-methoxyphenyl)-3-nitrobenzamide
CID 98260653
(1R,2S,6S,7R)-4-[3-nitro-4-(2-phenylethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365217
(3aR,7aR)-2-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98365105

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 129424634) is (3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is C[C@@H]1CC[C@H]2C(=O)N(c3ccc(NCCC(c4ccccc4)c4ccccc4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is YBNIUPYXOUSMLI-VANUSSGQSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-20-12-14-25-26(18-20)30(35)32(29(25)34)23-13-15-27(28(19-23)33(36)37)31-17-16-24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,13,15,19-20,24-26,31H,12,14,16-18H2,1H3/t20-,25-,26+/m1/s1.
What are the key properties of (3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 497.60 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 129424634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).