1-(cyclobutylmethyl)-3-[(7E,9Z,11E)-7,9-dimethyl-2-oxopentadeca-7,9,11-trienyl]-8-pentan-2-yl-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C41H62N2O2 — CID 130249350

IUPAC1-(cyclobutylmethyl)-3-[(7E,9Z,11E)-7,9-dimethyl-2-oxopentadeca-7,9,11-trienyl]-8-pentan-2-yl-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCCC/C=C/C=C(C)\C=C(/C)CCCCC(=O)CN1CC2(CCC(c3ccccc3)(C(C)CCC)CC2)N(CC2CCC2)C1=O
InChIInChI=1S/C41H62N2O2/c1-6-8-9-11-18-33(3)29-34(4)19-14-15-24-38(44)31-42-32-40(43(39(42)45)30-36-20-16-21-36)25-27-41(28-26-40,35(5)17-7-2)37-22-12-10-13-23-37/h9-13,18,22-23,29,35-36H,6-8,14-17,19-21,24-28,30-32H2,1-5H3/b11-9+,33-18-,34-29+
InChIKeySLWLUTWVPPXJOF-NSCXMPSISA-N
MW614.96 g/mol
LogP10.59
Rot. Bonds17

About 1-(cyclobutylmethyl)-3-[(7E,9Z,11E)-7,9-dimethyl-2-oxopentadeca-7,9,11-trienyl]-8-pentan-2-yl-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

1-(cyclobutylmethyl)-3-[(7E,9Z,11E)-7,9-dimethyl-2-oxopentadeca-7,9,11-trienyl]-8-pentan-2-yl-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130249350) has the molecular formula C41H62N2O2 and a molecular weight of 614.96 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-3-[(7E,9Z,11E)-7,9-dimethyl-2-oxopentadeca-7,9,11-trienyl]-8-pentan-2-yl-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-3-[(7E,9Z,11E)-7,9-dimethyl-2-oxopentadeca-7,9,11-trienyl]-8-pentan-2-yl-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130249350
Molecular FormulaC41H62N2O2
Molecular Weight614.96 g/mol
Exact Mass614.48
IUPAC Name1-(cyclobutylmethyl)-3-[(7E,9Z,11E)-7,9-dimethyl-2-oxopentadeca-7,9,11-trienyl]-8-pentan-2-yl-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCCC/C=C/C=C(C)\C=C(/C)CCCCC(=O)CN1CC2(CCC(c3ccccc3)(C(C)CCC)CC2)N(CC2CCC2)C1=O
InChIInChI=1S/C41H62N2O2/c1-6-8-9-11-18-33(3)29-34(4)19-14-15-24-38(44)31-42-32-40(43(39(42)45)30-36-20-16-21-36)25-27-41(28-26-40,35(5)17-7-2)37-22-12-10-13-23-37/h9-13,18,22-23,29,35-36H,6-8,14-17,19-21,24-28,30-32H2,1-5H3/b11-9+,33-18-,34-29+
InChIKeySLWLUTWVPPXJOF-NSCXMPSISA-N
XLogP10.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.96
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-3-[(7E,9Z,11E)-7,9-dimethyl-2-oxopentadeca-7,9,11-trienyl]-8-pentan-2-yl-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclobutylmethyl)-3-[(7E,9Z,11E)-7,9-dimethyl-2-oxopentadeca-7,9,11-trienyl]-8-pentan-2-yl-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130249350) is 1-(cyclobutylmethyl)-3-[(7E,9Z,11E)-7,9-dimethyl-2-oxopentadeca-7,9,11-trienyl]-8-pentan-2-yl-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(cyclobutylmethyl)-3-[(7E,9Z,11E)-7,9-dimethyl-2-oxopentadeca-7,9,11-trienyl]-8-pentan-2-yl-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclobutylmethyl)-3-[(7E,9Z,11E)-7,9-dimethyl-2-oxopentadeca-7,9,11-trienyl]-8-pentan-2-yl-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CCC/C=C/C=C(C)\C=C(/C)CCCCC(=O)CN1CC2(CCC(c3ccccc3)(C(C)CCC)CC2)N(CC2CCC2)C1=O.
What is the InChIKey of 1-(cyclobutylmethyl)-3-[(7E,9Z,11E)-7,9-dimethyl-2-oxopentadeca-7,9,11-trienyl]-8-pentan-2-yl-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is SLWLUTWVPPXJOF-NSCXMPSISA-N. The full InChI is InChI=1S/C41H62N2O2/c1-6-8-9-11-18-33(3)29-34(4)19-14-15-24-38(44)31-42-32-40(43(39(42)45)30-36-20-16-21-36)25-27-41(28-26-40,35(5)17-7-2)37-22-12-10-13-23-37/h9-13,18,22-23,29,35-36H,6-8,14-17,19-21,24-28,30-32H2,1-5H3/b11-9+,33-18-,34-29+.
What are the key properties of 1-(cyclobutylmethyl)-3-[(7E,9Z,11E)-7,9-dimethyl-2-oxopentadeca-7,9,11-trienyl]-8-pentan-2-yl-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclobutylmethyl)-3-[(7E,9Z,11E)-7,9-dimethyl-2-oxopentadeca-7,9,11-trienyl]-8-pentan-2-yl-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 614.96 g/mol, XLogP of 10.59, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-3-[(7E,9Z,11E)-7,9-dimethyl-2-oxopentadeca-7,9,11-trienyl]-8-pentan-2-yl-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130249350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).