(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[4-(diethoxymethyl)phenyl]methylidene]piperidin-2-one

C29H37NO5 — CID 67536991

IUPAC(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[4-(diethoxymethyl)phenyl]methylidene]piperidin-2-one
SMILESCCOC(OCC)c1ccc(C=C2C[C@@H](c3ccc(OC)c(OC4CCCC4)c3)CNC2=O)cc1
InChIInChI=1S/C29H37NO5/c1-4-33-29(34-5-2)21-12-10-20(11-13-21)16-23-17-24(19-30-28(23)31)22-14-15-26(32-3)27(18-22)35-25-8-6-7-9-25/h10-16,18,24-25,29H,4-9,17,19H2,1-3H3,(H,30,31)/t24-/m1/s1
InChIKeyVEXSPVQROLUGPM-XMMPIXPASA-N
MW479.62 g/mol
LogP5.78
Rot. Bonds10

About (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[4-(diethoxymethyl)phenyl]methylidene]piperidin-2-one

(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[4-(diethoxymethyl)phenyl]methylidene]piperidin-2-one (PubChem CID 67536991) has the molecular formula C29H37NO5 and a molecular weight of 479.62 g/mol. Its IUPAC name is (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[4-(diethoxymethyl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

Compound Name(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[4-(diethoxymethyl)phenyl]methylidene]piperidin-2-one
PubChem CID67536991
Molecular FormulaC29H37NO5
Molecular Weight479.62 g/mol
Exact Mass479.27
IUPAC Name(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[4-(diethoxymethyl)phenyl]methylidene]piperidin-2-one
SMILESCCOC(OCC)c1ccc(C=C2C[C@@H](c3ccc(OC)c(OC4CCCC4)c3)CNC2=O)cc1
InChIInChI=1S/C29H37NO5/c1-4-33-29(34-5-2)21-12-10-20(11-13-21)16-23-17-24(19-30-28(23)31)22-14-15-26(32-3)27(18-22)35-25-8-6-7-9-25/h10-16,18,24-25,29H,4-9,17,19H2,1-3H3,(H,30,31)/t24-/m1/s1
InChIKeyVEXSPVQROLUGPM-XMMPIXPASA-N
XLogP5.78
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylidene]piperidin-2-one
CID 67536516
(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)piperidin-2-one
CID 67536494
(3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-fluoro-4-methoxyphenyl)methylidene]piperidin-2-one
CID 67535668
(3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-imidazol-1-ylphenyl)methylidene]piperidin-2-one
CID 67535720
5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-3-ylmethylidene)piperidin-2-one
CID 67536226
4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one
CID 5092
5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(2,3-difluorophenyl)methylidene]piperidin-2-one
CID 67537340
5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(2-nitrophenyl)methylidene]piperidin-2-one
CID 67537063
(3E,5S)-3-(1,3-benzodioxol-4-ylmethylidene)-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one
CID 67537140
5-(3-cyclohexyloxy-4-methoxyphenyl)-1,3-diazinan-2-one
CID 71173537
4-(3-cyclopentyloxy-4-methoxyphenyl)oxane-2,6-dione
CID 71601856
(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3,3-bis(prop-2-enyl)piperidin-2-one
CID 67536120

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[4-(diethoxymethyl)phenyl]methylidene]piperidin-2-one?
The IUPAC name of (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[4-(diethoxymethyl)phenyl]methylidene]piperidin-2-one (CID 67536991) is (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[4-(diethoxymethyl)phenyl]methylidene]piperidin-2-one.
What is the SMILES notation for (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[4-(diethoxymethyl)phenyl]methylidene]piperidin-2-one?
The canonical SMILES for (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[4-(diethoxymethyl)phenyl]methylidene]piperidin-2-one is CCOC(OCC)c1ccc(C=C2C[C@@H](c3ccc(OC)c(OC4CCCC4)c3)CNC2=O)cc1.
What is the InChIKey of (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[4-(diethoxymethyl)phenyl]methylidene]piperidin-2-one?
The InChIKey is VEXSPVQROLUGPM-XMMPIXPASA-N. The full InChI is InChI=1S/C29H37NO5/c1-4-33-29(34-5-2)21-12-10-20(11-13-21)16-23-17-24(19-30-28(23)31)22-14-15-26(32-3)27(18-22)35-25-8-6-7-9-25/h10-16,18,24-25,29H,4-9,17,19H2,1-3H3,(H,30,31)/t24-/m1/s1.
What are the key properties of (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[4-(diethoxymethyl)phenyl]methylidene]piperidin-2-one?
(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[4-(diethoxymethyl)phenyl]methylidene]piperidin-2-one has a molecular weight of 479.62 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[4-(diethoxymethyl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 67536991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).