2-[6-[(3S,4S)-1-cyclobutyl-4-methylpiperidine-3-carbonyl]-2-methoxynaphthalen-1-yl]acetonitrile

C24H28N2O2 — CID 121479197

IUPAC2-[6-[(3S,4S)-1-cyclobutyl-4-methylpiperidine-3-carbonyl]-2-methoxynaphthalen-1-yl]acetonitrile
SMILESCOc1ccc2cc(C(=O)[C@@H]3CN(C4CCC4)CC[C@@H]3C)ccc2c1CC#N
InChIInChI=1S/C24H28N2O2/c1-16-11-13-26(19-4-3-5-19)15-22(16)24(27)18-6-8-20-17(14-18)7-9-23(28-2)21(20)10-12-25/h6-9,14,16,19,22H,3-5,10-11,13,15H2,1-2H3/t16-,22+/m0/s1
InChIKeyBJDGGDWQTYWFQS-KSFYIVLOSA-N
MW376.50 g/mol
LogP4.61
Rot. Bonds5

About 2-[6-[(3S,4S)-1-cyclobutyl-4-methylpiperidine-3-carbonyl]-2-methoxynaphthalen-1-yl]acetonitrile

2-[6-[(3S,4S)-1-cyclobutyl-4-methylpiperidine-3-carbonyl]-2-methoxynaphthalen-1-yl]acetonitrile (PubChem CID 121479197) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[6-[(3S,4S)-1-cyclobutyl-4-methylpiperidine-3-carbonyl]-2-methoxynaphthalen-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-[(3S,4S)-1-cyclobutyl-4-methylpiperidine-3-carbonyl]-2-methoxynaphthalen-1-yl]acetonitrile
PubChem CID121479197
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name2-[6-[(3S,4S)-1-cyclobutyl-4-methylpiperidine-3-carbonyl]-2-methoxynaphthalen-1-yl]acetonitrile
SMILESCOc1ccc2cc(C(=O)[C@@H]3CN(C4CCC4)CC[C@@H]3C)ccc2c1CC#N
InChIInChI=1S/C24H28N2O2/c1-16-11-13-26(19-4-3-5-19)15-22(16)24(27)18-6-8-20-17(14-18)7-9-23(28-2)21(20)10-12-25/h6-9,14,16,19,22H,3-5,10-11,13,15H2,1-2H3/t16-,22+/m0/s1
InChIKeyBJDGGDWQTYWFQS-KSFYIVLOSA-N
XLogP4.61
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3S,4S)-1-cyclobutyl-4-methylpiperidine-3-carbonyl]-2-methoxynaphthalen-1-yl]acetonitrile?
The IUPAC name of 2-[6-[(3S,4S)-1-cyclobutyl-4-methylpiperidine-3-carbonyl]-2-methoxynaphthalen-1-yl]acetonitrile (CID 121479197) is 2-[6-[(3S,4S)-1-cyclobutyl-4-methylpiperidine-3-carbonyl]-2-methoxynaphthalen-1-yl]acetonitrile.
What is the SMILES notation for 2-[6-[(3S,4S)-1-cyclobutyl-4-methylpiperidine-3-carbonyl]-2-methoxynaphthalen-1-yl]acetonitrile?
The canonical SMILES for 2-[6-[(3S,4S)-1-cyclobutyl-4-methylpiperidine-3-carbonyl]-2-methoxynaphthalen-1-yl]acetonitrile is COc1ccc2cc(C(=O)[C@@H]3CN(C4CCC4)CC[C@@H]3C)ccc2c1CC#N.
What is the InChIKey of 2-[6-[(3S,4S)-1-cyclobutyl-4-methylpiperidine-3-carbonyl]-2-methoxynaphthalen-1-yl]acetonitrile?
The InChIKey is BJDGGDWQTYWFQS-KSFYIVLOSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-16-11-13-26(19-4-3-5-19)15-22(16)24(27)18-6-8-20-17(14-18)7-9-23(28-2)21(20)10-12-25/h6-9,14,16,19,22H,3-5,10-11,13,15H2,1-2H3/t16-,22+/m0/s1.
What are the key properties of 2-[6-[(3S,4S)-1-cyclobutyl-4-methylpiperidine-3-carbonyl]-2-methoxynaphthalen-1-yl]acetonitrile?
2-[6-[(3S,4S)-1-cyclobutyl-4-methylpiperidine-3-carbonyl]-2-methoxynaphthalen-1-yl]acetonitrile has a molecular weight of 376.50 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3S,4S)-1-cyclobutyl-4-methylpiperidine-3-carbonyl]-2-methoxynaphthalen-1-yl]acetonitrile is sourced from PubChem (CID 121479197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).