(8aR,12aS,13aS)-12-butylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

C20H30N2O2S — CID 14307678

IUPAC(8aR,12aS,13aS)-12-butylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCCCCS(=O)(=O)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21
InChIInChI=1S/C20H30N2O2S/c1-2-3-13-25(23,24)22-11-6-8-17-15-21-12-10-16-7-4-5-9-18(16)20(21)14-19(17)22/h4-5,7,9,17,19-20H,2-3,6,8,10-15H2,1H3/t17-,19+,20+/m1/s1
InChIKeyNEHJXQPQNFMIKM-HOJAQTOUSA-N
MW362.54 g/mol
LogP3.20
Rot. Bonds4

About (8aR,12aS,13aS)-12-butylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

(8aR,12aS,13aS)-12-butylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 14307678) has the molecular formula C20H30N2O2S and a molecular weight of 362.54 g/mol. Its IUPAC name is (8aR,12aS,13aS)-12-butylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine.

Molecular Properties

Compound Name(8aR,12aS,13aS)-12-butylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
PubChem CID14307678
Molecular FormulaC20H30N2O2S
Molecular Weight362.54 g/mol
Exact Mass362.20
IUPAC Name(8aR,12aS,13aS)-12-butylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCCCCS(=O)(=O)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21
InChIInChI=1S/C20H30N2O2S/c1-2-3-13-25(23,24)22-11-6-8-17-15-21-12-10-16-7-4-5-9-18(16)20(21)14-19(17)22/h4-5,7,9,17,19-20H,2-3,6,8,10-15H2,1H3/t17-,19+,20+/m1/s1
InChIKeyNEHJXQPQNFMIKM-HOJAQTOUSA-N
XLogP3.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8aR,12aS,13aS)-12-butylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR,12aS,13aS)-12-butylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The IUPAC name of (8aR,12aS,13aS)-12-butylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (CID 14307678) is (8aR,12aS,13aS)-12-butylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine.
What is the SMILES notation for (8aR,12aS,13aS)-12-butylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The canonical SMILES for (8aR,12aS,13aS)-12-butylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is CCCCS(=O)(=O)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21.
What is the InChIKey of (8aR,12aS,13aS)-12-butylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is NEHJXQPQNFMIKM-HOJAQTOUSA-N. The full InChI is InChI=1S/C20H30N2O2S/c1-2-3-13-25(23,24)22-11-6-8-17-15-21-12-10-16-7-4-5-9-18(16)20(21)14-19(17)22/h4-5,7,9,17,19-20H,2-3,6,8,10-15H2,1H3/t17-,19+,20+/m1/s1.
What are the key properties of (8aR,12aS,13aS)-12-butylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
(8aR,12aS,13aS)-12-butylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 362.54 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aS)-12-butylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 14307678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).