(3Z,5E)-1-(cyclopropylmethyl)-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-4-one

C25H27NO3 — CID 51129084

IUPAC(3Z,5E)-1-(cyclopropylmethyl)-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1cccc(/C=C2/CN(CC3CC3)C/C(=C\c3cccc(OC)c3)C2=O)c1
InChIInChI=1S/C25H27NO3/c1-28-23-7-3-5-19(13-23)11-21-16-26(15-18-9-10-18)17-22(25(21)27)12-20-6-4-8-24(14-20)29-2/h3-8,11-14,18H,9-10,15-17H2,1-2H3/b21-11-,22-12+
InChIKeyJIIWCYKJWSVMRR-ZCJKAFFOSA-N
MW389.50 g/mol
LogP4.47
Rot. Bonds6

About (3Z,5E)-1-(cyclopropylmethyl)-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-4-one

(3Z,5E)-1-(cyclopropylmethyl)-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-4-one (PubChem CID 51129084) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (3Z,5E)-1-(cyclopropylmethyl)-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3Z,5E)-1-(cyclopropylmethyl)-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-4-one
PubChem CID51129084
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name(3Z,5E)-1-(cyclopropylmethyl)-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1cccc(/C=C2/CN(CC3CC3)C/C(=C\c3cccc(OC)c3)C2=O)c1
InChIInChI=1S/C25H27NO3/c1-28-23-7-3-5-19(13-23)11-21-16-26(15-18-9-10-18)17-22(25(21)27)12-20-6-4-8-24(14-20)29-2/h3-8,11-14,18H,9-10,15-17H2,1-2H3/b21-11-,22-12+
InChIKeyJIIWCYKJWSVMRR-ZCJKAFFOSA-N
XLogP4.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-1-(cyclopropylmethyl)-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3Z,5E)-1-(cyclopropylmethyl)-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-4-one (CID 51129084) is (3Z,5E)-1-(cyclopropylmethyl)-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3Z,5E)-1-(cyclopropylmethyl)-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3Z,5E)-1-(cyclopropylmethyl)-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-4-one is COc1cccc(/C=C2/CN(CC3CC3)C/C(=C\c3cccc(OC)c3)C2=O)c1.
What is the InChIKey of (3Z,5E)-1-(cyclopropylmethyl)-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-4-one?
The InChIKey is JIIWCYKJWSVMRR-ZCJKAFFOSA-N. The full InChI is InChI=1S/C25H27NO3/c1-28-23-7-3-5-19(13-23)11-21-16-26(15-18-9-10-18)17-22(25(21)27)12-20-6-4-8-24(14-20)29-2/h3-8,11-14,18H,9-10,15-17H2,1-2H3/b21-11-,22-12+.
What are the key properties of (3Z,5E)-1-(cyclopropylmethyl)-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-4-one?
(3Z,5E)-1-(cyclopropylmethyl)-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-4-one has a molecular weight of 389.50 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-1-(cyclopropylmethyl)-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 51129084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).