2-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-4-ethyl-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C36H40N2O2 — CID 170099002

IUPAC2-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-4-ethyl-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CC1CC(C)C2C(=C)N(c3ccc(Cc4ccc(N5C(=O)C6C(C)C=CC(CC)C6C5=O)cc4)cc3)C(=C)C12
InChIInChI=1S/C36H40N2O2/c1-7-27-14-9-21(3)32-34(27)36(40)38(35(32)39)30-17-12-26(13-18-30)20-25-10-15-29(16-11-25)37-23(5)31-22(4)19-28(8-2)33(31)24(37)6/h8-18,21-22,27-28,31-34H,2,5-7,19-20H2,1,3-4H3
InChIKeyMQPRDHKCCLKSFI-UHFFFAOYSA-N
MW532.73 g/mol
LogP7.54
Rot. Bonds6

About 2-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-4-ethyl-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-4-ethyl-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 170099002) has the molecular formula C36H40N2O2 and a molecular weight of 532.73 g/mol. Its IUPAC name is 2-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-4-ethyl-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-4-ethyl-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID170099002
Molecular FormulaC36H40N2O2
Molecular Weight532.73 g/mol
Exact Mass532.31
IUPAC Name2-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-4-ethyl-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CC1CC(C)C2C(=C)N(c3ccc(Cc4ccc(N5C(=O)C6C(C)C=CC(CC)C6C5=O)cc4)cc3)C(=C)C12
InChIInChI=1S/C36H40N2O2/c1-7-27-14-9-21(3)32-34(27)36(40)38(35(32)39)30-17-12-26(13-18-30)20-25-10-15-29(16-11-25)37-23(5)31-22(4)19-28(8-2)33(31)24(37)6/h8-18,21-22,27-28,31-34H,2,5-7,19-20H2,1,3-4H3
InChIKeyMQPRDHKCCLKSFI-UHFFFAOYSA-N
XLogP7.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-4-ethyl-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-4-ethyl-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 170099002) is 2-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-4-ethyl-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-4-ethyl-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-4-ethyl-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C=CC1CC(C)C2C(=C)N(c3ccc(Cc4ccc(N5C(=O)C6C(C)C=CC(CC)C6C5=O)cc4)cc3)C(=C)C12.
What is the InChIKey of 2-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-4-ethyl-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MQPRDHKCCLKSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O2/c1-7-27-14-9-21(3)32-34(27)36(40)38(35(32)39)30-17-12-26(13-18-30)20-25-10-15-29(16-11-25)37-23(5)31-22(4)19-28(8-2)33(31)24(37)6/h8-18,21-22,27-28,31-34H,2,5-7,19-20H2,1,3-4H3.
What are the key properties of 2-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-4-ethyl-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-4-ethyl-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 532.73 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-4-ethyl-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 170099002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).