[(4aS,8aS)-7-[2-(benzenesulfonyl)ethyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol

C17H26N2O3S — CID 135087760

IUPAC[(4aS,8aS)-7-[2-(benzenesulfonyl)ethyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol
SMILESO=S(=O)(CCN1CC[C@@]2(CO)CCCN[C@@H]2C1)c1ccccc1
InChIInChI=1S/C17H26N2O3S/c20-14-17-7-4-9-18-16(17)13-19(10-8-17)11-12-23(21,22)15-5-2-1-3-6-15/h1-3,5-6,16,18,20H,4,7-14H2/t16-,17-/m1/s1
InChIKeyWTTXDLFKQOPOIR-IAGOWNOFSA-N
MW338.47 g/mol
LogP0.90
Rot. Bonds5

About [(4aS,8aS)-7-[2-(benzenesulfonyl)ethyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol

[(4aS,8aS)-7-[2-(benzenesulfonyl)ethyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol (PubChem CID 135087760) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is [(4aS,8aS)-7-[2-(benzenesulfonyl)ethyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aS)-7-[2-(benzenesulfonyl)ethyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol
PubChem CID135087760
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name[(4aS,8aS)-7-[2-(benzenesulfonyl)ethyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol
SMILESO=S(=O)(CCN1CC[C@@]2(CO)CCCN[C@@H]2C1)c1ccccc1
InChIInChI=1S/C17H26N2O3S/c20-14-17-7-4-9-18-16(17)13-19(10-8-17)11-12-23(21,22)15-5-2-1-3-6-15/h1-3,5-6,16,18,20H,4,7-14H2/t16-,17-/m1/s1
InChIKeyWTTXDLFKQOPOIR-IAGOWNOFSA-N
XLogP0.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-7-[2-(benzenesulfonyl)ethyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aS)-7-[2-(benzenesulfonyl)ethyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol (CID 135087760) is [(4aS,8aS)-7-[2-(benzenesulfonyl)ethyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aS,8aS)-7-[2-(benzenesulfonyl)ethyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aS)-7-[2-(benzenesulfonyl)ethyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol is O=S(=O)(CCN1CC[C@@]2(CO)CCCN[C@@H]2C1)c1ccccc1.
What is the InChIKey of [(4aS,8aS)-7-[2-(benzenesulfonyl)ethyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol?
The InChIKey is WTTXDLFKQOPOIR-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H26N2O3S/c20-14-17-7-4-9-18-16(17)13-19(10-8-17)11-12-23(21,22)15-5-2-1-3-6-15/h1-3,5-6,16,18,20H,4,7-14H2/t16-,17-/m1/s1.
What are the key properties of [(4aS,8aS)-7-[2-(benzenesulfonyl)ethyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol?
[(4aS,8aS)-7-[2-(benzenesulfonyl)ethyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol has a molecular weight of 338.47 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-7-[2-(benzenesulfonyl)ethyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 135087760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).