naphthalen-1-ylmethyl 2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxylate

C32H31NO5 — CID 4838308

IUPACnaphthalen-1-ylmethyl 2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxylate
SMILESCOc1ccc(C2C(C(=O)OCc3cccc4ccccc34)CCC(=O)N2c2ccc(C)cc2)cc1OC
InChIInChI=1S/C32H31NO5/c1-21-11-14-25(15-12-21)33-30(34)18-16-27(31(33)23-13-17-28(36-2)29(19-23)37-3)32(35)38-20-24-9-6-8-22-7-4-5-10-26(22)24/h4-15,17,19,27,31H,16,18,20H2,1-3H3
InChIKeyJSNNVWKAEONOTJ-UHFFFAOYSA-N
MW509.60 g/mol
LogP6.39
Rot. Bonds7

About naphthalen-1-ylmethyl 2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxylate

naphthalen-1-ylmethyl 2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxylate (PubChem CID 4838308) has the molecular formula C32H31NO5 and a molecular weight of 509.60 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxylate
PubChem CID4838308
Molecular FormulaC32H31NO5
Molecular Weight509.60 g/mol
Exact Mass509.22
IUPAC Namenaphthalen-1-ylmethyl 2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxylate
SMILESCOc1ccc(C2C(C(=O)OCc3cccc4ccccc34)CCC(=O)N2c2ccc(C)cc2)cc1OC
InChIInChI=1S/C32H31NO5/c1-21-11-14-25(15-12-21)33-30(34)18-16-27(31(33)23-13-17-28(36-2)29(19-23)37-3)32(35)38-20-24-9-6-8-22-7-4-5-10-26(22)24/h4-15,17,19,27,31H,16,18,20H2,1-3H3
InChIKeyJSNNVWKAEONOTJ-UHFFFAOYSA-N
XLogP6.39
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxylate?
The IUPAC name of naphthalen-1-ylmethyl 2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxylate (CID 4838308) is naphthalen-1-ylmethyl 2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl 2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl 2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxylate is COc1ccc(C2C(C(=O)OCc3cccc4ccccc34)CCC(=O)N2c2ccc(C)cc2)cc1OC.
What is the InChIKey of naphthalen-1-ylmethyl 2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxylate?
The InChIKey is JSNNVWKAEONOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO5/c1-21-11-14-25(15-12-21)33-30(34)18-16-27(31(33)23-13-17-28(36-2)29(19-23)37-3)32(35)38-20-24-9-6-8-22-7-4-5-10-26(22)24/h4-15,17,19,27,31H,16,18,20H2,1-3H3.
What are the key properties of naphthalen-1-ylmethyl 2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxylate?
naphthalen-1-ylmethyl 2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxylate has a molecular weight of 509.60 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxylate is sourced from PubChem (CID 4838308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).