2-amino-1-(4-benzhydryloxypiperidin-1-yl)-7-(3-methoxy-4-phenylmethoxyphenyl)hepta-4,6-dien-3-one

C39H42N2O4 — CID 154479433

IUPAC2-amino-1-(4-benzhydryloxypiperidin-1-yl)-7-(3-methoxy-4-phenylmethoxyphenyl)hepta-4,6-dien-3-one
SMILESCOc1cc(C=CC=CC(=O)C(N)CN2CCC(OC(c3ccccc3)c3ccccc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C39H42N2O4/c1-43-38-27-30(21-22-37(38)44-29-31-14-5-2-6-15-31)13-11-12-20-36(42)35(40)28-41-25-23-34(24-26-41)45-39(32-16-7-3-8-17-32)33-18-9-4-10-19-33/h2-22,27,34-35,39H,23-26,28-29,40H2,1H3
InChIKeyYSSCEFHMTLVRSA-UHFFFAOYSA-N
MW602.78 g/mol
LogP7.01
Rot. Bonds14

About 2-amino-1-(4-benzhydryloxypiperidin-1-yl)-7-(3-methoxy-4-phenylmethoxyphenyl)hepta-4,6-dien-3-one

2-amino-1-(4-benzhydryloxypiperidin-1-yl)-7-(3-methoxy-4-phenylmethoxyphenyl)hepta-4,6-dien-3-one (PubChem CID 154479433) has the molecular formula C39H42N2O4 and a molecular weight of 602.78 g/mol. Its IUPAC name is 2-amino-1-(4-benzhydryloxypiperidin-1-yl)-7-(3-methoxy-4-phenylmethoxyphenyl)hepta-4,6-dien-3-one.

Molecular Properties

Compound Name2-amino-1-(4-benzhydryloxypiperidin-1-yl)-7-(3-methoxy-4-phenylmethoxyphenyl)hepta-4,6-dien-3-one
PubChem CID154479433
Molecular FormulaC39H42N2O4
Molecular Weight602.78 g/mol
Exact Mass602.31
IUPAC Name2-amino-1-(4-benzhydryloxypiperidin-1-yl)-7-(3-methoxy-4-phenylmethoxyphenyl)hepta-4,6-dien-3-one
SMILESCOc1cc(C=CC=CC(=O)C(N)CN2CCC(OC(c3ccccc3)c3ccccc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C39H42N2O4/c1-43-38-27-30(21-22-37(38)44-29-31-14-5-2-6-15-31)13-11-12-20-36(42)35(40)28-41-25-23-34(24-26-41)45-39(32-16-7-3-8-17-32)33-18-9-4-10-19-33/h2-22,27,34-35,39H,23-26,28-29,40H2,1H3
InChIKeyYSSCEFHMTLVRSA-UHFFFAOYSA-N
XLogP7.01
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-1-(4-benzhydryloxypiperidin-1-yl)-7-(3-methoxy-4-phenylmethoxyphenyl)hepta-4,6-dien-3-one with MolForge

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

Launch Full Analysis

Related Compounds

5-[4-[4-(4-benzhydryloxypiperidin-1-yl)but-2-ynoxy]-3-methoxyphenyl]penta-2,4-dienoic acid
CID 139715560
4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]hept-1-en-3-one
CID 154139888
4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-(4-hydroxy-3-methoxyphenyl)hept-1-en-3-one
CID 56989592
[4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate
CID 6439232
3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 1188932
(E)-N-cyclopentyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 51058234
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031155
(E)-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188929
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-benzhydryloxypiperidin-1-yl)-7-(3-methoxy-4-phenylmethoxyphenyl)hepta-4,6-dien-3-one?
The IUPAC name of 2-amino-1-(4-benzhydryloxypiperidin-1-yl)-7-(3-methoxy-4-phenylmethoxyphenyl)hepta-4,6-dien-3-one (CID 154479433) is 2-amino-1-(4-benzhydryloxypiperidin-1-yl)-7-(3-methoxy-4-phenylmethoxyphenyl)hepta-4,6-dien-3-one.
What is the SMILES notation for 2-amino-1-(4-benzhydryloxypiperidin-1-yl)-7-(3-methoxy-4-phenylmethoxyphenyl)hepta-4,6-dien-3-one?
The canonical SMILES for 2-amino-1-(4-benzhydryloxypiperidin-1-yl)-7-(3-methoxy-4-phenylmethoxyphenyl)hepta-4,6-dien-3-one is COc1cc(C=CC=CC(=O)C(N)CN2CCC(OC(c3ccccc3)c3ccccc3)CC2)ccc1OCc1ccccc1.
What is the InChIKey of 2-amino-1-(4-benzhydryloxypiperidin-1-yl)-7-(3-methoxy-4-phenylmethoxyphenyl)hepta-4,6-dien-3-one?
The InChIKey is YSSCEFHMTLVRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O4/c1-43-38-27-30(21-22-37(38)44-29-31-14-5-2-6-15-31)13-11-12-20-36(42)35(40)28-41-25-23-34(24-26-41)45-39(32-16-7-3-8-17-32)33-18-9-4-10-19-33/h2-22,27,34-35,39H,23-26,28-29,40H2,1H3.
What are the key properties of 2-amino-1-(4-benzhydryloxypiperidin-1-yl)-7-(3-methoxy-4-phenylmethoxyphenyl)hepta-4,6-dien-3-one?
2-amino-1-(4-benzhydryloxypiperidin-1-yl)-7-(3-methoxy-4-phenylmethoxyphenyl)hepta-4,6-dien-3-one has a molecular weight of 602.78 g/mol, XLogP of 7.01, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-benzhydryloxypiperidin-1-yl)-7-(3-methoxy-4-phenylmethoxyphenyl)hepta-4,6-dien-3-one is sourced from PubChem (CID 154479433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).