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

C22H34N2O4S — CID 14307701

IUPAC(8aR,12aS,13aS)-2,3-dimethoxy-12-(2-methylpropylsulfonyl)-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(=O)(=O)CC(C)C)CN1CC2
InChIInChI=1S/C22H34N2O4S/c1-15(2)14-29(25,26)24-8-5-6-17-13-23-9-7-16-10-21(27-3)22(28-4)11-18(16)20(23)12-19(17)24/h10-11,15,17,19-20H,5-9,12-14H2,1-4H3/t17-,19+,20+/m1/s1
InChIKeyGFEARPQIQASJLL-HOJAQTOUSA-N
MW422.59 g/mol
LogP3.07
Rot. Bonds5

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

(8aR,12aS,13aS)-2,3-dimethoxy-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 14307701) has the molecular formula C22H34N2O4S and a molecular weight of 422.59 g/mol. Its IUPAC name is (8aR,12aS,13aS)-2,3-dimethoxy-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)-2,3-dimethoxy-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
PubChem CID14307701
Molecular FormulaC22H34N2O4S
Molecular Weight422.59 g/mol
Exact Mass422.22
IUPAC Name(8aR,12aS,13aS)-2,3-dimethoxy-12-(2-methylpropylsulfonyl)-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(=O)(=O)CC(C)C)CN1CC2
InChIInChI=1S/C22H34N2O4S/c1-15(2)14-29(25,26)24-8-5-6-17-13-23-9-7-16-10-21(27-3)22(28-4)11-18(16)20(23)12-19(17)24/h10-11,15,17,19-20H,5-9,12-14H2,1-4H3/t17-,19+,20+/m1/s1
InChIKeyGFEARPQIQASJLL-HOJAQTOUSA-N
XLogP3.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8aR,12aS,13aS)-2,3-dimethoxy-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

Related Compounds

Emetine
CID 10219
(-)-Tetrahydropalmatine
CID 72301
Emetine Hydrochloride
CID 6603320
Laudanosine
CID 73397
(+-)-Laudanosine
CID 15548
Rotundine
CID 5417
Dehydroemetine
CID 21022
(+)-Corydaline
CID 101301
2H-Benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-
CID 9345
Emetine dihydrochloride
CID 3068143
Delequamine
CID 60713
5,8,13,13a-Tetrahydro-2,3,10,11-tetramethoxy-6H-dibenzo(a,g)quinolizine
CID 10653

Frequently Asked Questions

What is the IUPAC name of (8aR,12aS,13aS)-2,3-dimethoxy-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)-2,3-dimethoxy-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (CID 14307701) is (8aR,12aS,13aS)-2,3-dimethoxy-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)-2,3-dimethoxy-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)-2,3-dimethoxy-12-(2-methylpropylsulfonyl)-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(=O)(=O)CC(C)C)CN1CC2.
What is the InChIKey of (8aR,12aS,13aS)-2,3-dimethoxy-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is GFEARPQIQASJLL-HOJAQTOUSA-N. The full InChI is InChI=1S/C22H34N2O4S/c1-15(2)14-29(25,26)24-8-5-6-17-13-23-9-7-16-10-21(27-3)22(28-4)11-18(16)20(23)12-19(17)24/h10-11,15,17,19-20H,5-9,12-14H2,1-4H3/t17-,19+,20+/m1/s1.
What are the key properties of (8aR,12aS,13aS)-2,3-dimethoxy-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
(8aR,12aS,13aS)-2,3-dimethoxy-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 422.59 g/mol, XLogP of 3.07, 5 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-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 14307701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).