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

C20H30N2O2S — CID 14307719

IUPAC(8aR,12aS,13aS)-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCC(C)CS(=O)(=O)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21
InChIInChI=1S/C20H30N2O2S/c1-15(2)14-25(23,24)22-10-5-7-17-13-21-11-9-16-6-3-4-8-18(16)20(21)12-19(17)22/h3-4,6,8,15,17,19-20H,5,7,9-14H2,1-2H3/t17-,19+,20+/m1/s1
InChIKeyUQFQLLQRXFUHJK-HOJAQTOUSA-N
MW362.54 g/mol
LogP3.06
Rot. Bonds3

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

(8aR,12aS,13aS)-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 14307719) has the molecular formula C20H30N2O2S and a molecular weight of 362.54 g/mol. Its IUPAC name is (8aR,12aS,13aS)-12-(2-methylpropylsulfonyl)-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-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
PubChem CID14307719
Molecular FormulaC20H30N2O2S
Molecular Weight362.54 g/mol
Exact Mass362.20
IUPAC Name(8aR,12aS,13aS)-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCC(C)CS(=O)(=O)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21
InChIInChI=1S/C20H30N2O2S/c1-15(2)14-25(23,24)22-10-5-7-17-13-21-11-9-16-6-3-4-8-18(16)20(21)12-19(17)22/h3-4,6,8,15,17,19-20H,5,7,9-14H2,1-2H3/t17-,19+,20+/m1/s1
InChIKeyUQFQLLQRXFUHJK-HOJAQTOUSA-N
XLogP3.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8aR,12aS,13aS)-12-(2-methylpropylsulfonyl)-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-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (CID 14307719) is (8aR,12aS,13aS)-12-(2-methylpropylsulfonyl)-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-(2-methylpropylsulfonyl)-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-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is CC(C)CS(=O)(=O)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21.
What is the InChIKey of (8aR,12aS,13aS)-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is UQFQLLQRXFUHJK-HOJAQTOUSA-N. The full InChI is InChI=1S/C20H30N2O2S/c1-15(2)14-25(23,24)22-10-5-7-17-13-21-11-9-16-6-3-4-8-18(16)20(21)12-19(17)22/h3-4,6,8,15,17,19-20H,5,7,9-14H2,1-2H3/t17-,19+,20+/m1/s1.
What are the key properties of (8aR,12aS,13aS)-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
(8aR,12aS,13aS)-12-(2-methylpropylsulfonyl)-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 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aS)-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 14307719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).