4-ethenyl-1-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-6,7-dimethyl-8-methylideneazocan-2-one

C37H44N2O — CID 134504318

IUPAC4-ethenyl-1-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-6,7-dimethyl-8-methylideneazocan-2-one
SMILESC=CC1CC(=O)N(c2ccc(Cc3ccc(N4C(=C)C5C(C)CC(C=C)C5C4=C)cc3)cc2)C(=C)C(C)C(C)C1
InChIInChI=1S/C37H44N2O/c1-9-29-19-23(3)25(5)26(6)39(35(40)22-29)34-17-13-31(14-18-34)21-30-11-15-33(16-12-30)38-27(7)36-24(4)20-32(10-2)37(36)28(38)8/h9-18,23-25,29,32,36-37H,1-2,6-8,19-22H2,3-5H3
InChIKeyJWNGDCJTJCUCNA-UHFFFAOYSA-N
MW532.77 g/mol
LogP8.91
Rot. Bonds6

About 4-ethenyl-1-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-6,7-dimethyl-8-methylideneazocan-2-one

4-ethenyl-1-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-6,7-dimethyl-8-methylideneazocan-2-one (PubChem CID 134504318) has the molecular formula C37H44N2O and a molecular weight of 532.77 g/mol. Its IUPAC name is 4-ethenyl-1-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-6,7-dimethyl-8-methylideneazocan-2-one.

Molecular Properties

Compound Name4-ethenyl-1-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-6,7-dimethyl-8-methylideneazocan-2-one
PubChem CID134504318
Molecular FormulaC37H44N2O
Molecular Weight532.77 g/mol
Exact Mass532.35
IUPAC Name4-ethenyl-1-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-6,7-dimethyl-8-methylideneazocan-2-one
SMILESC=CC1CC(=O)N(c2ccc(Cc3ccc(N4C(=C)C5C(C)CC(C=C)C5C4=C)cc3)cc2)C(=C)C(C)C(C)C1
InChIInChI=1S/C37H44N2O/c1-9-29-19-23(3)25(5)26(6)39(35(40)22-29)34-17-13-31(14-18-34)21-30-11-15-33(16-12-30)38-27(7)36-24(4)20-32(10-2)37(36)28(38)8/h9-18,23-25,29,32,36-37H,1-2,6-8,19-22H2,3-5H3
InChIKeyJWNGDCJTJCUCNA-UHFFFAOYSA-N
XLogP8.91
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-ethenyl-1-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-6,7-dimethyl-8-methylideneazocan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-1-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-6,7-dimethyl-8-methylideneazocan-2-one?
The IUPAC name of 4-ethenyl-1-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-6,7-dimethyl-8-methylideneazocan-2-one (CID 134504318) is 4-ethenyl-1-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-6,7-dimethyl-8-methylideneazocan-2-one.
What is the SMILES notation for 4-ethenyl-1-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-6,7-dimethyl-8-methylideneazocan-2-one?
The canonical SMILES for 4-ethenyl-1-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-6,7-dimethyl-8-methylideneazocan-2-one is C=CC1CC(=O)N(c2ccc(Cc3ccc(N4C(=C)C5C(C)CC(C=C)C5C4=C)cc3)cc2)C(=C)C(C)C(C)C1.
What is the InChIKey of 4-ethenyl-1-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-6,7-dimethyl-8-methylideneazocan-2-one?
The InChIKey is JWNGDCJTJCUCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O/c1-9-29-19-23(3)25(5)26(6)39(35(40)22-29)34-17-13-31(14-18-34)21-30-11-15-33(16-12-30)38-27(7)36-24(4)20-32(10-2)37(36)28(38)8/h9-18,23-25,29,32,36-37H,1-2,6-8,19-22H2,3-5H3.
What are the key properties of 4-ethenyl-1-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-6,7-dimethyl-8-methylideneazocan-2-one?
4-ethenyl-1-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-6,7-dimethyl-8-methylideneazocan-2-one has a molecular weight of 532.77 g/mol, XLogP of 8.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-1-[4-[[4-(4-ethenyl-6-methyl-1,3-dimethylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]methyl]phenyl]-6,7-dimethyl-8-methylideneazocan-2-one is sourced from PubChem (CID 134504318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).