4a-phenyl-2-[3-(2-propan-2-ylphenyl)propyl]-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine;but-2-enedioic acid

C30H39NO4 — CID 70547732

IUPAC4a-phenyl-2-[3-(2-propan-2-ylphenyl)propyl]-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine;but-2-enedioic acid
SMILESCC(C)c1ccccc1CCCN1CCC2(c3ccccc3)CCCC2C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H35N.C4H4O4/c1-21(2)25-15-7-6-10-22(25)11-9-18-27-19-17-26(16-8-14-24(26)20-27)23-12-4-3-5-13-23;5-3(6)1-2-4(7)8/h3-7,10,12-13,15,21,24H,8-9,11,14,16-20H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyFQFZHSLJBQJWDN-UHFFFAOYSA-N
MW477.65 g/mol
LogP5.90
Rot. Bonds8

About 4a-phenyl-2-[3-(2-propan-2-ylphenyl)propyl]-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine;but-2-enedioic acid

4a-phenyl-2-[3-(2-propan-2-ylphenyl)propyl]-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine;but-2-enedioic acid (PubChem CID 70547732) has the molecular formula C30H39NO4 and a molecular weight of 477.65 g/mol. Its IUPAC name is 4a-phenyl-2-[3-(2-propan-2-ylphenyl)propyl]-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine;but-2-enedioic acid.

Molecular Properties

Compound Name4a-phenyl-2-[3-(2-propan-2-ylphenyl)propyl]-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine;but-2-enedioic acid
PubChem CID70547732
Molecular FormulaC30H39NO4
Molecular Weight477.65 g/mol
Exact Mass477.29
IUPAC Name4a-phenyl-2-[3-(2-propan-2-ylphenyl)propyl]-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine;but-2-enedioic acid
SMILESCC(C)c1ccccc1CCCN1CCC2(c3ccccc3)CCCC2C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H35N.C4H4O4/c1-21(2)25-15-7-6-10-22(25)11-9-18-27-19-17-26(16-8-14-24(26)20-27)23-12-4-3-5-13-23;5-3(6)1-2-4(7)8/h3-7,10,12-13,15,21,24H,8-9,11,14,16-20H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyFQFZHSLJBQJWDN-UHFFFAOYSA-N
XLogP5.90
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4a-phenyl-2-[3-(2-propan-2-ylphenyl)propyl]-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine;but-2-enedioic acid?
The IUPAC name of 4a-phenyl-2-[3-(2-propan-2-ylphenyl)propyl]-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine;but-2-enedioic acid (CID 70547732) is 4a-phenyl-2-[3-(2-propan-2-ylphenyl)propyl]-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine;but-2-enedioic acid.
What is the SMILES notation for 4a-phenyl-2-[3-(2-propan-2-ylphenyl)propyl]-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine;but-2-enedioic acid?
The canonical SMILES for 4a-phenyl-2-[3-(2-propan-2-ylphenyl)propyl]-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine;but-2-enedioic acid is CC(C)c1ccccc1CCCN1CCC2(c3ccccc3)CCCC2C1.O=C(O)C=CC(=O)O.
What is the InChIKey of 4a-phenyl-2-[3-(2-propan-2-ylphenyl)propyl]-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine;but-2-enedioic acid?
The InChIKey is FQFZHSLJBQJWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N.C4H4O4/c1-21(2)25-15-7-6-10-22(25)11-9-18-27-19-17-26(16-8-14-24(26)20-27)23-12-4-3-5-13-23;5-3(6)1-2-4(7)8/h3-7,10,12-13,15,21,24H,8-9,11,14,16-20H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of 4a-phenyl-2-[3-(2-propan-2-ylphenyl)propyl]-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine;but-2-enedioic acid?
4a-phenyl-2-[3-(2-propan-2-ylphenyl)propyl]-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine;but-2-enedioic acid has a molecular weight of 477.65 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-phenyl-2-[3-(2-propan-2-ylphenyl)propyl]-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine;but-2-enedioic acid is sourced from PubChem (CID 70547732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).