N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide

C56H66N6O6 — CID 137423945

IUPACN-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide
SMILESCOc1cccc(C(NC(=O)C2(C)CCN(CCOc3ccccc3)CC2)c2ccccn2)c1.COc1cccc(C(NC(=O)C2(C)CCN(CCOc3ccccc3)CC2)c2ccccn2)c1
InChIInChI=1S/2C28H33N3O3/c2*1-28(14-17-31(18-15-28)19-20-34-23-10-4-3-5-11-23)27(32)30-26(25-13-6-7-16-29-25)22-9-8-12-24(21-22)33-2/h2*3-13,16,21,26H,14-15,17-20H2,1-2H3,(H,30,32)
InChIKeyJTFHKTCSISWJGG-UHFFFAOYSA-N
MW919.18 g/mol
LogP8.95
Rot. Bonds18

About N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide

N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide (PubChem CID 137423945) has the molecular formula C56H66N6O6 and a molecular weight of 919.18 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide
PubChem CID137423945
Molecular FormulaC56H66N6O6
Molecular Weight919.18 g/mol
Exact Mass918.50
IUPAC NameN-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide
SMILESCOc1cccc(C(NC(=O)C2(C)CCN(CCOc3ccccc3)CC2)c2ccccn2)c1.COc1cccc(C(NC(=O)C2(C)CCN(CCOc3ccccc3)CC2)c2ccccn2)c1
InChIInChI=1S/2C28H33N3O3/c2*1-28(14-17-31(18-15-28)19-20-34-23-10-4-3-5-11-23)27(32)30-26(25-13-6-7-16-29-25)22-9-8-12-24(21-22)33-2/h2*3-13,16,21,26H,14-15,17-20H2,1-2H3,(H,30,32)
InChIKeyJTFHKTCSISWJGG-UHFFFAOYSA-N
XLogP8.95
TPSA127.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.18
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide (CID 137423945) is N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide is COc1cccc(C(NC(=O)C2(C)CCN(CCOc3ccccc3)CC2)c2ccccn2)c1.COc1cccc(C(NC(=O)C2(C)CCN(CCOc3ccccc3)CC2)c2ccccn2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide?
The InChIKey is JTFHKTCSISWJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H33N3O3/c2*1-28(14-17-31(18-15-28)19-20-34-23-10-4-3-5-11-23)27(32)30-26(25-13-6-7-16-29-25)22-9-8-12-24(21-22)33-2/h2*3-13,16,21,26H,14-15,17-20H2,1-2H3,(H,30,32).
What are the key properties of N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide?
N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide has a molecular weight of 919.18 g/mol, XLogP of 8.95, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide is sourced from PubChem (CID 137423945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).