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

C20H30N2O4S — CID 14781034

IUPAC(8aR,12aS,13aS)-2,3-dimethoxy-6-methyl-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)CN1C(C)C2
InChIInChI=1S/C20H30N2O4S/c1-13-8-15-9-19(25-2)20(26-3)10-16(15)18-11-17-14(12-21(13)18)6-5-7-22(17)27(4,23)24/h9-10,13-14,17-18H,5-8,11-12H2,1-4H3/t13?,14-,17+,18+/m1/s1
InChIKeySQUYVGWOAPFRMA-QVAHCTSVSA-N
MW394.54 g/mol
LogP2.44
Rot. Bonds3

About (8aR,12aS,13aS)-2,3-dimethoxy-6-methyl-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-6-methyl-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 14781034) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is (8aR,12aS,13aS)-2,3-dimethoxy-6-methyl-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-6-methyl-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
PubChem CID14781034
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name(8aR,12aS,13aS)-2,3-dimethoxy-6-methyl-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)CN1C(C)C2
InChIInChI=1S/C20H30N2O4S/c1-13-8-15-9-19(25-2)20(26-3)10-16(15)18-11-17-14(12-21(13)18)6-5-7-22(17)27(4,23)24/h9-10,13-14,17-18H,5-8,11-12H2,1-4H3/t13?,14-,17+,18+/m1/s1
InChIKeySQUYVGWOAPFRMA-QVAHCTSVSA-N
XLogP2.44
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8aR,12aS,13aS)-2,3-dimethoxy-6-methyl-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-6-methyl-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-6-methyl-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (CID 14781034) is (8aR,12aS,13aS)-2,3-dimethoxy-6-methyl-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-6-methyl-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-6-methyl-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)CN1C(C)C2.
What is the InChIKey of (8aR,12aS,13aS)-2,3-dimethoxy-6-methyl-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is SQUYVGWOAPFRMA-QVAHCTSVSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-13-8-15-9-19(25-2)20(26-3)10-16(15)18-11-17-14(12-21(13)18)6-5-7-22(17)27(4,23)24/h9-10,13-14,17-18H,5-8,11-12H2,1-4H3/t13?,14-,17+,18+/m1/s1.
What are the key properties of (8aR,12aS,13aS)-2,3-dimethoxy-6-methyl-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-6-methyl-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 394.54 g/mol, XLogP of 2.44, 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-6-methyl-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 14781034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).