[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone

C28H40N4O2 — CID 42484384

IUPAC[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone
SMILESCOc1cccc(C[C@@H](C2CCN(C(=O)[C@@H]3CCCN(C)C3)CC2)N(C)Cc2ccccn2)c1
InChIInChI=1S/C28H40N4O2/c1-30-15-7-9-24(20-30)28(33)32-16-12-23(13-17-32)27(19-22-8-6-11-26(18-22)34-3)31(2)21-25-10-4-5-14-29-25/h4-6,8,10-11,14,18,23-24,27H,7,9,12-13,15-17,19-21H2,1-3H3/t24-,27+/m1/s1
InChIKeyWXUHSADRCYAFFF-SQHAQQRYSA-N
MW464.65 g/mol
LogP3.71
Rot. Bonds8

About [4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone

[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone (PubChem CID 42484384) has the molecular formula C28H40N4O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is [4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone
PubChem CID42484384
Molecular FormulaC28H40N4O2
Molecular Weight464.65 g/mol
Exact Mass464.32
IUPAC Name[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone
SMILESCOc1cccc(C[C@@H](C2CCN(C(=O)[C@@H]3CCCN(C)C3)CC2)N(C)Cc2ccccn2)c1
InChIInChI=1S/C28H40N4O2/c1-30-15-7-9-24(20-30)28(33)32-16-12-23(13-17-32)27(19-22-8-6-11-26(18-22)34-3)31(2)21-25-10-4-5-14-29-25/h4-6,8,10-11,14,18,23-24,27H,7,9,12-13,15-17,19-21H2,1-3H3/t24-,27+/m1/s1
InChIKeyWXUHSADRCYAFFF-SQHAQQRYSA-N
XLogP3.71
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 42277013
1-[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 45196977
N-[2-(3-methoxyphenyl)-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45190136
N-[(1S)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42273380
N-[(1R)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42273385
N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42433571
[(3R)-1-methylpiperidin-3-yl]-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97122863
[5-[[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperidin-1-yl]methyl]furan-2-yl]methanol
CID 126465797
N-[2-(3-methoxyphenyl)-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]ethyl]-N-methylpyridine-2-carboxamide
CID 45177058
(4-benzylpiperidin-1-yl)-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 40640492
(3-methoxyphenyl)-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 124968475
(1-methylpiperidin-3-yl)-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 71799141

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone?
The IUPAC name of [4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone (CID 42484384) is [4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone.
What is the SMILES notation for [4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone?
The canonical SMILES for [4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone is COc1cccc(C[C@@H](C2CCN(C(=O)[C@@H]3CCCN(C)C3)CC2)N(C)Cc2ccccn2)c1.
What is the InChIKey of [4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone?
The InChIKey is WXUHSADRCYAFFF-SQHAQQRYSA-N. The full InChI is InChI=1S/C28H40N4O2/c1-30-15-7-9-24(20-30)28(33)32-16-12-23(13-17-32)27(19-22-8-6-11-26(18-22)34-3)31(2)21-25-10-4-5-14-29-25/h4-6,8,10-11,14,18,23-24,27H,7,9,12-13,15-17,19-21H2,1-3H3/t24-,27+/m1/s1.
What are the key properties of [4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone?
[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone has a molecular weight of 464.65 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone is sourced from PubChem (CID 42484384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).