[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone

C23H34N2O — CID 56855222

IUPAC[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCC[C@@H]2CN(CCc3ccccc3)CC[C@@H]21
InChIInChI=1S/C23H34N2O/c26-23(20-10-5-2-6-11-20)25-15-7-12-21-18-24(17-14-22(21)25)16-13-19-8-3-1-4-9-19/h1,3-4,8-9,20-22H,2,5-7,10-18H2/t21-,22+/m1/s1
InChIKeyJNIHFGXYTCMZSN-YADHBBJMSA-N
MW354.54 g/mol
LogP4.12
Rot. Bonds4

About [(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone

[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone (PubChem CID 56855222) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is [(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone
PubChem CID56855222
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC Name[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCC[C@@H]2CN(CCc3ccccc3)CC[C@@H]21
InChIInChI=1S/C23H34N2O/c26-23(20-10-5-2-6-11-20)25-15-7-12-21-18-24(17-14-22(21)25)16-13-19-8-3-1-4-9-19/h1,3-4,8-9,20-22H,2,5-7,10-18H2/t21-,22+/m1/s1
InChIKeyJNIHFGXYTCMZSN-YADHBBJMSA-N
XLogP4.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone with MolForge

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Related Compounds

[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[4-(furan-2-yl)phenyl]methanone
CID 26343798
1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-acetylphenoxy)ethanone
CID 42482748
(4aR,8aS)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 14781047
1-[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 26326382
(3S)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 782930
[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone
CID 42454210
(4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid
CID 69031679
(4-hydroxycyclohexyl)-[4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
CID 42287691
cyclobutyl-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 110871989
azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone
CID 2930874
[(2R)-2-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]azepan-1-yl]-cyclopropylmethanone
CID 95327845
[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohex-3-en-1-ylmethanone
CID 45219517

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone?
The IUPAC name of [(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone (CID 56855222) is [(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone is O=C(C1CCCCC1)N1CCC[C@@H]2CN(CCc3ccccc3)CC[C@@H]21.
What is the InChIKey of [(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone?
The InChIKey is JNIHFGXYTCMZSN-YADHBBJMSA-N. The full InChI is InChI=1S/C23H34N2O/c26-23(20-10-5-2-6-11-20)25-15-7-12-21-18-24(17-14-22(21)25)16-13-19-8-3-1-4-9-19/h1,3-4,8-9,20-22H,2,5-7,10-18H2/t21-,22+/m1/s1.
What are the key properties of [(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone?
[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone has a molecular weight of 354.54 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 56855222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).