4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-(4-hydroxy-3-methoxyphenyl)hept-1-en-3-one

C32H38N2O4 — CID 56989592

IUPAC4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-(4-hydroxy-3-methoxyphenyl)hept-1-en-3-one
SMILESCOc1cc(C=CC(=O)C(N)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)ccc1O
InChIInChI=1S/C32H38N2O4/c1-37-31-23-24(15-17-30(31)36)14-16-29(35)28(33)13-8-20-34-21-18-27(19-22-34)38-32(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-7,9-12,14-17,23,27-28,32,36H,8,13,18-22,33H2,1H3
InChIKeyPXYQIRIMUAJXLO-UHFFFAOYSA-N
MW514.67 g/mol
LogP5.36
Rot. Bonds12

About 4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-(4-hydroxy-3-methoxyphenyl)hept-1-en-3-one

4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-(4-hydroxy-3-methoxyphenyl)hept-1-en-3-one (PubChem CID 56989592) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is 4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-(4-hydroxy-3-methoxyphenyl)hept-1-en-3-one.

Molecular Properties

Compound Name4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-(4-hydroxy-3-methoxyphenyl)hept-1-en-3-one
PubChem CID56989592
Molecular FormulaC32H38N2O4
Molecular Weight514.67 g/mol
Exact Mass514.28
IUPAC Name4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-(4-hydroxy-3-methoxyphenyl)hept-1-en-3-one
SMILESCOc1cc(C=CC(=O)C(N)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)ccc1O
InChIInChI=1S/C32H38N2O4/c1-37-31-23-24(15-17-30(31)36)14-16-29(35)28(33)13-8-20-34-21-18-27(19-22-34)38-32(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-7,9-12,14-17,23,27-28,32,36H,8,13,18-22,33H2,1H3
InChIKeyPXYQIRIMUAJXLO-UHFFFAOYSA-N
XLogP5.36
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]hept-1-en-3-one
CID 154139888
2-amino-1-(4-benzhydryloxypiperidin-1-yl)-7-(3-methoxy-4-phenylmethoxyphenyl)hepta-4,6-dien-3-one
CID 154479433
[4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate
CID 6439232
5-[4-[4-(4-benzhydryloxypiperidin-1-yl)but-2-ynoxy]-3-methoxyphenyl]penta-2,4-dienoic acid
CID 139715560
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl acetate
CID 70366445
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine
CID 10969393
ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
CID 19874399
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-phenylheptylbenzene
CID 175027137
1-phenylpropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420091
methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate
CID 139601779
2-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-4-propan-2-ylbenzoic acid
CID 68881168

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-(4-hydroxy-3-methoxyphenyl)hept-1-en-3-one?
The IUPAC name of 4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-(4-hydroxy-3-methoxyphenyl)hept-1-en-3-one (CID 56989592) is 4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-(4-hydroxy-3-methoxyphenyl)hept-1-en-3-one.
What is the SMILES notation for 4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-(4-hydroxy-3-methoxyphenyl)hept-1-en-3-one?
The canonical SMILES for 4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-(4-hydroxy-3-methoxyphenyl)hept-1-en-3-one is COc1cc(C=CC(=O)C(N)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)ccc1O.
What is the InChIKey of 4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-(4-hydroxy-3-methoxyphenyl)hept-1-en-3-one?
The InChIKey is PXYQIRIMUAJXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-37-31-23-24(15-17-30(31)36)14-16-29(35)28(33)13-8-20-34-21-18-27(19-22-34)38-32(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-7,9-12,14-17,23,27-28,32,36H,8,13,18-22,33H2,1H3.
What are the key properties of 4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-(4-hydroxy-3-methoxyphenyl)hept-1-en-3-one?
4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-(4-hydroxy-3-methoxyphenyl)hept-1-en-3-one has a molecular weight of 514.67 g/mol, XLogP of 5.36, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-(4-hydroxy-3-methoxyphenyl)hept-1-en-3-one is sourced from PubChem (CID 56989592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).