[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone

C31H39N3O2 — CID 58313324

IUPAC[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone
SMILESC=CCN1C2CCC3C1CCC2N3C(c1ccc(C(=O)N2CCCCC2)cc1)c1cccc(OC)c1
InChIInChI=1S/C31H39N3O2/c1-3-18-33-26-14-16-28-27(33)15-17-29(26)34(28)30(24-8-7-9-25(21-24)36-2)22-10-12-23(13-11-22)31(35)32-19-5-4-6-20-32/h3,7-13,21,26-30H,1,4-6,14-20H2,2H3
InChIKeyYPSVUEGLGCEKOJ-UHFFFAOYSA-N
MW485.67 g/mol
LogP5.28
Rot. Bonds7

About [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone

[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 58313324) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone
PubChem CID58313324
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC Name[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone
SMILESC=CCN1C2CCC3C1CCC2N3C(c1ccc(C(=O)N2CCCCC2)cc1)c1cccc(OC)c1
InChIInChI=1S/C31H39N3O2/c1-3-18-33-26-14-16-28-27(33)15-17-29(26)34(28)30(24-8-7-9-25(21-24)36-2)22-10-12-23(13-11-22)31(35)32-19-5-4-6-20-32/h3,7-13,21,26-30H,1,4-6,14-20H2,2H3
InChIKeyYPSVUEGLGCEKOJ-UHFFFAOYSA-N
XLogP5.28
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone (CID 58313324) is [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone is C=CCN1C2CCC3C1CCC2N3C(c1ccc(C(=O)N2CCCCC2)cc1)c1cccc(OC)c1.
What is the InChIKey of [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is YPSVUEGLGCEKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-3-18-33-26-14-16-28-27(33)15-17-29(26)34(28)30(24-8-7-9-25(21-24)36-2)22-10-12-23(13-11-22)31(35)32-19-5-4-6-20-32/h3,7-13,21,26-30H,1,4-6,14-20H2,2H3.
What are the key properties of [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone?
[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 485.67 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 58313324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).