4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]hept-1-en-3-one

C36H46N2O6 — CID 154139888

IUPAC4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]hept-1-en-3-one
SMILESCOCCOCOc1ccc(C=CC(=O)C(N)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C36H46N2O6/c1-40-24-25-42-27-43-34-18-16-28(26-35(34)41-2)15-17-33(39)32(37)14-9-21-38-22-19-31(20-23-38)44-36(29-10-5-3-6-11-29)30-12-7-4-8-13-30/h3-8,10-13,15-18,26,31-32,36H,9,14,19-25,27,37H2,1-2H3
InChIKeyUQMOWJAWLMIYTB-UHFFFAOYSA-N
MW602.77 g/mol
LogP5.65
Rot. Bonds18

About 4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]hept-1-en-3-one

4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]hept-1-en-3-one (PubChem CID 154139888) has the molecular formula C36H46N2O6 and a molecular weight of 602.77 g/mol. Its IUPAC name is 4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]hept-1-en-3-one.

Molecular Properties

Compound Name4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]hept-1-en-3-one
PubChem CID154139888
Molecular FormulaC36H46N2O6
Molecular Weight602.77 g/mol
Exact Mass602.34
IUPAC Name4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]hept-1-en-3-one
SMILESCOCCOCOc1ccc(C=CC(=O)C(N)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C36H46N2O6/c1-40-24-25-42-27-43-34-18-16-28(26-35(34)41-2)15-17-33(39)32(37)14-9-21-38-22-19-31(20-23-38)44-36(29-10-5-3-6-11-29)30-12-7-4-8-13-30/h3-8,10-13,15-18,26,31-32,36H,9,14,19-25,27,37H2,1-2H3
InChIKeyUQMOWJAWLMIYTB-UHFFFAOYSA-N
XLogP5.65
TPSA92.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.77
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-(4-hydroxy-3-methoxyphenyl)hept-1-en-3-one
CID 56989592
2-amino-1-(4-benzhydryloxypiperidin-1-yl)-7-(3-methoxy-4-phenylmethoxyphenyl)hepta-4,6-dien-3-one
CID 154479433
5-[4-[4-(4-benzhydryloxypiperidin-1-yl)but-2-ynoxy]-3-methoxyphenyl]penta-2,4-dienoic acid
CID 139715560
(E)-N-(3-benzhydryloxypropyl)-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide
CID 70482910
4-amino-5-benzhydryloxy-1-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]pent-1-en-3-one
CID 70484056
[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-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide
CID 70430825
5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid
CID 139715611
3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]prop-2-en-1-one
CID 70431421
2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl acetate
CID 70366445
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
(1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one
CID 127035896

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]hept-1-en-3-one?
The IUPAC name of 4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]hept-1-en-3-one (CID 154139888) is 4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]hept-1-en-3-one.
What is the SMILES notation for 4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]hept-1-en-3-one?
The canonical SMILES for 4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]hept-1-en-3-one is COCCOCOc1ccc(C=CC(=O)C(N)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1OC.
What is the InChIKey of 4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]hept-1-en-3-one?
The InChIKey is UQMOWJAWLMIYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O6/c1-40-24-25-42-27-43-34-18-16-28(26-35(34)41-2)15-17-33(39)32(37)14-9-21-38-22-19-31(20-23-38)44-36(29-10-5-3-6-11-29)30-12-7-4-8-13-30/h3-8,10-13,15-18,26,31-32,36H,9,14,19-25,27,37H2,1-2H3.
What are the key properties of 4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]hept-1-en-3-one?
4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]hept-1-en-3-one has a molecular weight of 602.77 g/mol, XLogP of 5.65, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]hept-1-en-3-one is sourced from PubChem (CID 154139888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).