(4aS,8aR)-1-(2-aminoethyl)-6-(1-methylcyclohexanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H31N3O2 — CID 56915608

IUPAC(4aS,8aR)-1-(2-aminoethyl)-6-(1-methylcyclohexanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC1(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCN)C2)CCCCC1
InChIInChI=1S/C18H31N3O2/c1-18(8-3-2-4-9-18)17(23)20-11-7-15-14(13-20)5-6-16(22)21(15)12-10-19/h14-15H,2-13,19H2,1H3/t14-,15+/m0/s1
InChIKeyWTSOYVKMKBSTGA-LSDHHAIUSA-N
MW321.47 g/mol
LogP1.75
Rot. Bonds3

About (4aS,8aR)-1-(2-aminoethyl)-6-(1-methylcyclohexanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(2-aminoethyl)-6-(1-methylcyclohexanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56915608) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-aminoethyl)-6-(1-methylcyclohexanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(2-aminoethyl)-6-(1-methylcyclohexanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56915608
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name(4aS,8aR)-1-(2-aminoethyl)-6-(1-methylcyclohexanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC1(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCN)C2)CCCCC1
InChIInChI=1S/C18H31N3O2/c1-18(8-3-2-4-9-18)17(23)20-11-7-15-14(13-20)5-6-16(22)21(15)12-10-19/h14-15H,2-13,19H2,1H3/t14-,15+/m0/s1
InChIKeyWTSOYVKMKBSTGA-LSDHHAIUSA-N
XLogP1.75
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-1-(2-aminoethyl)-6-(1-methylcyclohexanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

1-Methyl-4A-[4-(propan-2-YL)piperazine-1-carbonyl]-decahydroquinolin-2-one
CID 91925253
4-[(1R,3AS,10AR,10BS)-2-Acetyldecahydro-1H,4H-pyrido[3,2,1-IJ][1,6]naphthyridin-1-YL]-N-[2-(4-ethyl-1-piperazinyl)ethyl]butanamide
CID 110195859
(4AR,8AR)-1-Isopentyl-4A-[(4-methylpiperazino)carbonyl]octahydro-2(1H)-quinolinone
CID 91925346
4-[(1R,3AS,10AR,10BS)-2-Acetyldecahydro-1H,4H-pyrido[3,2,1-IJ][1,6]naphthyridin-1-YL]-N-[2-(1-piperidinyl)ethyl]butanamide
CID 110195814
4-[(1R,3AS,10AR,10BS)-2-Acetyldecahydro-1H,4H-pyrido[3,2,1-IJ][1,6]naphthyridin-1-YL]-N-[2-(dimethylamino)ethyl]butanamide
CID 110195823
2-(1-Cyclohexanecarbonylpiperidin-4-YL)-N-[3-(2-methylpiperidin-1-YL)propyl]acetamide
CID 46295226
(4aS*,8aR*)-1-(3-aminopropyl)-6-[(3-oxopiperazin-1-yl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56881404
4-[(1R,3AS,10AR,10BS)-Decahydro-1H,4H-pyrido[3,2,1-IJ][1,6]naphthyridin-1-YL]-N-methylbutanamide
CID 86820380
(4aR,8aR)-4a-[(4-isobutylpiperazino)carbonyl]-1-isopentyloctahydro-2(1H)-quinolinone
CID 91912816
(8aR)-N-(cyclohexylmethyl)-1-methyl-2-oxooctahydro-4a(2H)-quinolinecarboxamide
CID 91925250
(4aR,8aR)-1-isopentyl-4a-[(4-isopropylpiperazino)carbonyl]octahydro-2(1H)-quinolinone
CID 91925327
(4aR,8aR)-4a-[(4-acetylpiperazino)carbonyl]-1-isopentyloctahydro-2(1H)-quinolinone
CID 91925329

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-(1-methylcyclohexanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-(1-methylcyclohexanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56915608) is (4aS,8aR)-1-(2-aminoethyl)-6-(1-methylcyclohexanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(2-aminoethyl)-6-(1-methylcyclohexanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(2-aminoethyl)-6-(1-methylcyclohexanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC1(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCN)C2)CCCCC1.
What is the InChIKey of (4aS,8aR)-1-(2-aminoethyl)-6-(1-methylcyclohexanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is WTSOYVKMKBSTGA-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-18(8-3-2-4-9-18)17(23)20-11-7-15-14(13-20)5-6-16(22)21(15)12-10-19/h14-15H,2-13,19H2,1H3/t14-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-(2-aminoethyl)-6-(1-methylcyclohexanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(2-aminoethyl)-6-(1-methylcyclohexanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 321.47 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(2-aminoethyl)-6-(1-methylcyclohexanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56915608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).