(2R,6S)-N-(1-benzylpiperidin-4-yl)-4-(4-cyano-3-methoxyphenyl)-2,6-dimethylpiperazine-1-carboxamide

C27H35N5O2 — CID 166704840

IUPAC(2R,6S)-N-(1-benzylpiperidin-4-yl)-4-(4-cyano-3-methoxyphenyl)-2,6-dimethylpiperazine-1-carboxamide
SMILESCOc1cc(N2C[C@@H](C)N(C(=O)NC3CCN(Cc4ccccc4)CC3)[C@@H](C)C2)ccc1C#N
InChIInChI=1S/C27H35N5O2/c1-20-17-31(25-10-9-23(16-28)26(15-25)34-3)18-21(2)32(20)27(33)29-24-11-13-30(14-12-24)19-22-7-5-4-6-8-22/h4-10,15,20-21,24H,11-14,17-19H2,1-3H3,(H,29,33)/t20-,21+
InChIKeyDOTOGQOHVUTPJY-OYRHEFFESA-N
MW461.61 g/mol
LogP3.84
Rot. Bonds5

About (2R,6S)-N-(1-benzylpiperidin-4-yl)-4-(4-cyano-3-methoxyphenyl)-2,6-dimethylpiperazine-1-carboxamide

(2R,6S)-N-(1-benzylpiperidin-4-yl)-4-(4-cyano-3-methoxyphenyl)-2,6-dimethylpiperazine-1-carboxamide (PubChem CID 166704840) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is (2R,6S)-N-(1-benzylpiperidin-4-yl)-4-(4-cyano-3-methoxyphenyl)-2,6-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,6S)-N-(1-benzylpiperidin-4-yl)-4-(4-cyano-3-methoxyphenyl)-2,6-dimethylpiperazine-1-carboxamide
PubChem CID166704840
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name(2R,6S)-N-(1-benzylpiperidin-4-yl)-4-(4-cyano-3-methoxyphenyl)-2,6-dimethylpiperazine-1-carboxamide
SMILESCOc1cc(N2C[C@@H](C)N(C(=O)NC3CCN(Cc4ccccc4)CC3)[C@@H](C)C2)ccc1C#N
InChIInChI=1S/C27H35N5O2/c1-20-17-31(25-10-9-23(16-28)26(15-25)34-3)18-21(2)32(20)27(33)29-24-11-13-30(14-12-24)19-22-7-5-4-6-8-22/h4-10,15,20-21,24H,11-14,17-19H2,1-3H3,(H,29,33)/t20-,21+
InChIKeyDOTOGQOHVUTPJY-OYRHEFFESA-N
XLogP3.84
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,6S)-N-(1-benzylpiperidin-4-yl)-4-(4-cyano-3-methoxyphenyl)-2,6-dimethylpiperazine-1-carboxamide with MolForge

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Related Compounds

(2R,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 166704671
(2R,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 166704368
(3R,5S)-N-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperidine-1-carboxamide
CID 94493957
N-(1-benzylpiperidin-4-yl)-2-cyanoacetamide
CID 22689014
1-(1-benzylpiperidin-4-yl)-3-(2-methoxyphenyl)urea
CID 6469046
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 140942758
(2S,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide
CID 166704423
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331
N-(1-benzylpiperidin-4-yl)-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
CID 127254911
(3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide
CID 166704402
4-benzyl-N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 30508803
4-benzyl-N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 30508800

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-N-(1-benzylpiperidin-4-yl)-4-(4-cyano-3-methoxyphenyl)-2,6-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2R,6S)-N-(1-benzylpiperidin-4-yl)-4-(4-cyano-3-methoxyphenyl)-2,6-dimethylpiperazine-1-carboxamide (CID 166704840) is (2R,6S)-N-(1-benzylpiperidin-4-yl)-4-(4-cyano-3-methoxyphenyl)-2,6-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2R,6S)-N-(1-benzylpiperidin-4-yl)-4-(4-cyano-3-methoxyphenyl)-2,6-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2R,6S)-N-(1-benzylpiperidin-4-yl)-4-(4-cyano-3-methoxyphenyl)-2,6-dimethylpiperazine-1-carboxamide is COc1cc(N2C[C@@H](C)N(C(=O)NC3CCN(Cc4ccccc4)CC3)[C@@H](C)C2)ccc1C#N.
What is the InChIKey of (2R,6S)-N-(1-benzylpiperidin-4-yl)-4-(4-cyano-3-methoxyphenyl)-2,6-dimethylpiperazine-1-carboxamide?
The InChIKey is DOTOGQOHVUTPJY-OYRHEFFESA-N. The full InChI is InChI=1S/C27H35N5O2/c1-20-17-31(25-10-9-23(16-28)26(15-25)34-3)18-21(2)32(20)27(33)29-24-11-13-30(14-12-24)19-22-7-5-4-6-8-22/h4-10,15,20-21,24H,11-14,17-19H2,1-3H3,(H,29,33)/t20-,21+.
What are the key properties of (2R,6S)-N-(1-benzylpiperidin-4-yl)-4-(4-cyano-3-methoxyphenyl)-2,6-dimethylpiperazine-1-carboxamide?
(2R,6S)-N-(1-benzylpiperidin-4-yl)-4-(4-cyano-3-methoxyphenyl)-2,6-dimethylpiperazine-1-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-N-(1-benzylpiperidin-4-yl)-4-(4-cyano-3-methoxyphenyl)-2,6-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 166704840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).