(8aR,12aS,13aS)-2,3-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

C19H28N2O4S — CID 14307695

IUPAC(8aR,12aS,13aS)-2,3-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCOc1cc2c(cc1OC)[C@@H]1C[C@H]3[C@H](CCCN3S(C)(=O)=O)CN1CC2
InChIInChI=1S/C19H28N2O4S/c1-24-18-9-13-6-8-20-12-14-5-4-7-21(26(3,22)23)16(14)11-17(20)15(13)10-19(18)25-2/h9-10,14,16-17H,4-8,11-12H2,1-3H3/t14-,16+,17+/m1/s1
InChIKeyRDLZGKTWSRYHLF-PVAVHDDUSA-N
MW380.51 g/mol
LogP2.05
Rot. Bonds3

About (8aR,12aS,13aS)-2,3-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

(8aR,12aS,13aS)-2,3-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 14307695) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is (8aR,12aS,13aS)-2,3-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine.

Molecular Properties

Compound Name(8aR,12aS,13aS)-2,3-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
PubChem CID14307695
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name(8aR,12aS,13aS)-2,3-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCOc1cc2c(cc1OC)[C@@H]1C[C@H]3[C@H](CCCN3S(C)(=O)=O)CN1CC2
InChIInChI=1S/C19H28N2O4S/c1-24-18-9-13-6-8-20-12-14-5-4-7-21(26(3,22)23)16(14)11-17(20)15(13)10-19(18)25-2/h9-10,14,16-17H,4-8,11-12H2,1-3H3/t14-,16+,17+/m1/s1
InChIKeyRDLZGKTWSRYHLF-PVAVHDDUSA-N
XLogP2.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8aR,12aS,13aS)-2,3-dimethoxy-12-methylsulfonyl-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)-2,3-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The IUPAC name of (8aR,12aS,13aS)-2,3-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (CID 14307695) is (8aR,12aS,13aS)-2,3-dimethoxy-12-methylsulfonyl-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)-2,3-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The canonical SMILES for (8aR,12aS,13aS)-2,3-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is COc1cc2c(cc1OC)[C@@H]1C[C@H]3[C@H](CCCN3S(C)(=O)=O)CN1CC2.
What is the InChIKey of (8aR,12aS,13aS)-2,3-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is RDLZGKTWSRYHLF-PVAVHDDUSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-24-18-9-13-6-8-20-12-14-5-4-7-21(26(3,22)23)16(14)11-17(20)15(13)10-19(18)25-2/h9-10,14,16-17H,4-8,11-12H2,1-3H3/t14-,16+,17+/m1/s1.
What are the key properties of (8aR,12aS,13aS)-2,3-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
(8aR,12aS,13aS)-2,3-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 380.51 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aS)-2,3-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 14307695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).