(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropanenitrile

C31H35N3O3 — CID 69133546

IUPAC(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropanenitrile
SMILESCOc1ccccc1[C@H](c1cccc2ccccc12)[C@@](C)(C#N)C(=O)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C31H35N3O3/c1-31(22-32,30(35)34-16-14-24(15-17-34)33-18-20-37-21-19-33)29(27-11-5-6-13-28(27)36-2)26-12-7-9-23-8-3-4-10-25(23)26/h3-13,24,29H,14-21H2,1-2H3/t29-,31+/m0/s1
InChIKeyANTXWZDFYREWAH-IGYGKHONSA-N
MW497.64 g/mol
LogP4.83
Rot. Bonds6

About (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropanenitrile

(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropanenitrile (PubChem CID 69133546) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropanenitrile
PubChem CID69133546
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropanenitrile
SMILESCOc1ccccc1[C@H](c1cccc2ccccc12)[C@@](C)(C#N)C(=O)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C31H35N3O3/c1-31(22-32,30(35)34-16-14-24(15-17-34)33-18-20-37-21-19-33)29(27-11-5-6-13-28(27)36-2)26-12-7-9-23-8-3-4-10-25(23)26/h3-13,24,29H,14-21H2,1-2H3/t29-,31+/m0/s1
InChIKeyANTXWZDFYREWAH-IGYGKHONSA-N
XLogP4.83
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4-cyclohexylpiperazine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 69132956
(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
4-[2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanoyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 69133062
2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 11191703
(3S)-2-[4-(2,3-difluorophenyl)piperazine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 69133603
(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-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
(2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid
CID 69134133
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-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropanenitrile?
The IUPAC name of (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropanenitrile (CID 69133546) is (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropanenitrile is COc1ccccc1[C@H](c1cccc2ccccc12)[C@@](C)(C#N)C(=O)N1CCC(N2CCOCC2)CC1.
What is the InChIKey of (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropanenitrile?
The InChIKey is ANTXWZDFYREWAH-IGYGKHONSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-31(22-32,30(35)34-16-14-24(15-17-34)33-18-20-37-21-19-33)29(27-11-5-6-13-28(27)36-2)26-12-7-9-23-8-3-4-10-25(23)26/h3-13,24,29H,14-21H2,1-2H3/t29-,31+/m0/s1.
What are the key properties of (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropanenitrile?
(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropanenitrile has a molecular weight of 497.64 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 69133546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).