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

C25H24N2O2 — CID 69133435

IUPAC(2S)-2-(azetidine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
SMILESCOc1ccccc1C(c1cccc2ccccc12)[C@@](C)(C#N)C(=O)N1CCC1
InChIInChI=1S/C25H24N2O2/c1-25(17-26,24(28)27-15-8-16-27)23(21-12-5-6-14-22(21)29-2)20-13-7-10-18-9-3-4-11-19(18)20/h3-7,9-14,23H,8,15-16H2,1-2H3/t23?,25-/m1/s1
InChIKeyKSMHXFJNMACMQK-XSWBTSGESA-N
MW384.48 g/mol
LogP4.74
Rot. Bonds5

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

(2S)-2-(azetidine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile (PubChem CID 69133435) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2S)-2-(azetidine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-(azetidine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
PubChem CID69133435
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name(2S)-2-(azetidine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
SMILESCOc1ccccc1C(c1cccc2ccccc12)[C@@](C)(C#N)C(=O)N1CCC1
InChIInChI=1S/C25H24N2O2/c1-25(17-26,24(28)27-15-8-16-27)23(21-12-5-6-14-22(21)29-2)20-13-7-10-18-9-3-4-11-19(18)20/h3-7,9-14,23H,8,15-16H2,1-2H3/t23?,25-/m1/s1
InChIKeyKSMHXFJNMACMQK-XSWBTSGESA-N
XLogP4.74
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile
CID 69134127
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)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropanenitrile
CID 69133546
(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
(3S)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 174500180
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-(azetidine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?
The IUPAC name of (2S)-2-(azetidine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile (CID 69133435) is (2S)-2-(azetidine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile.
What is the SMILES notation for (2S)-2-(azetidine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?
The canonical SMILES for (2S)-2-(azetidine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile is COc1ccccc1C(c1cccc2ccccc12)[C@@](C)(C#N)C(=O)N1CCC1.
What is the InChIKey of (2S)-2-(azetidine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?
The InChIKey is KSMHXFJNMACMQK-XSWBTSGESA-N. The full InChI is InChI=1S/C25H24N2O2/c1-25(17-26,24(28)27-15-8-16-27)23(21-12-5-6-14-22(21)29-2)20-13-7-10-18-9-3-4-11-19(18)20/h3-7,9-14,23H,8,15-16H2,1-2H3/t23?,25-/m1/s1.
What are the key properties of (2S)-2-(azetidine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile?
(2S)-2-(azetidine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile has a molecular weight of 384.48 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azetidine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile is sourced from PubChem (CID 69133435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).