(2S)-2-(4-cyclohexylpiperazine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile

C32H37N3O2 — CID 69132956

IUPAC(2S)-2-(4-cyclohexylpiperazine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
SMILESCOc1ccccc1C(c1cccc2ccccc12)[C@@](C)(C#N)C(=O)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C32H37N3O2/c1-32(23-33,31(36)35-21-19-34(20-22-35)25-13-4-3-5-14-25)30(28-16-8-9-18-29(28)37-2)27-17-10-12-24-11-6-7-15-26(24)27/h6-12,15-18,25,30H,3-5,13-14,19-22H2,1-2H3/t30?,32-/m1/s1
InChIKeyPFKGBRRLTDKYHS-BDJZEIKTSA-N
MW495.67 g/mol
LogP5.99
Rot. Bonds6

About (2S)-2-(4-cyclohexylpiperazine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile

(2S)-2-(4-cyclohexylpiperazine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile (PubChem CID 69132956) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is (2S)-2-(4-cyclohexylpiperazine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-(4-cyclohexylpiperazine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
PubChem CID69132956
Molecular FormulaC32H37N3O2
Molecular Weight495.67 g/mol
Exact Mass495.29
IUPAC Name(2S)-2-(4-cyclohexylpiperazine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
SMILESCOc1ccccc1C(c1cccc2ccccc12)[C@@](C)(C#N)C(=O)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C32H37N3O2/c1-32(23-33,31(36)35-21-19-34(20-22-35)25-13-4-3-5-14-25)30(28-16-8-9-18-29(28)37-2)27-17-10-12-24-11-6-7-15-26(24)27/h6-12,15-18,25,30H,3-5,13-14,19-22H2,1-2H3/t30?,32-/m1/s1
InChIKeyPFKGBRRLTDKYHS-BDJZEIKTSA-N
XLogP5.99
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropanenitrile
CID 69133546
(2S)-2-(azetidine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 69133435
(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile
CID 69134127
(3S)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 174500180
(3S)-2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 69133603
2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 11191703
4-[2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 69133062
(2S,3S)-2-[4-(2,3-dihydro-1H-inden-4-yl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 11752890
2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-(3-propan-2-ylphenyl)piperazin-1-yl]propanenitrile
CID 69133614
2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanamide
CID 69132844
2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile
CID 69133017
N-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide
CID 69133509

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-cyclohexylpiperazine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?
The IUPAC name of (2S)-2-(4-cyclohexylpiperazine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile (CID 69132956) is (2S)-2-(4-cyclohexylpiperazine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile.
What is the SMILES notation for (2S)-2-(4-cyclohexylpiperazine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?
The canonical SMILES for (2S)-2-(4-cyclohexylpiperazine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile is COc1ccccc1C(c1cccc2ccccc12)[C@@](C)(C#N)C(=O)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of (2S)-2-(4-cyclohexylpiperazine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?
The InChIKey is PFKGBRRLTDKYHS-BDJZEIKTSA-N. The full InChI is InChI=1S/C32H37N3O2/c1-32(23-33,31(36)35-21-19-34(20-22-35)25-13-4-3-5-14-25)30(28-16-8-9-18-29(28)37-2)27-17-10-12-24-11-6-7-15-26(24)27/h6-12,15-18,25,30H,3-5,13-14,19-22H2,1-2H3/t30?,32-/m1/s1.
What are the key properties of (2S)-2-(4-cyclohexylpiperazine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?
(2S)-2-(4-cyclohexylpiperazine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile has a molecular weight of 495.67 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-cyclohexylpiperazine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile is sourced from PubChem (CID 69132956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).