(8aR,12aS,13aS)-1,4-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride

C19H29ClN2O4S — CID 67870302

IUPAC(8aR,12aS,13aS)-1,4-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride
SMILESCOc1ccc(OC)c2c1CCN1C[C@H]3CCCN(S(C)(=O)=O)[C@H]3C[C@@H]21.Cl
InChIInChI=1S/C19H28N2O4S.ClH/c1-24-17-6-7-18(25-2)19-14(17)8-10-20-12-13-5-4-9-21(26(3,22)23)15(13)11-16(19)20;/h6-7,13,15-16H,4-5,8-12H2,1-3H3;1H/t13-,15+,16+;/m1./s1
InChIKeyOADBDEIDPNVWAD-KHUAAREISA-N
MW416.97 g/mol
LogP2.47
Rot. Bonds3

About (8aR,12aS,13aS)-1,4-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride

(8aR,12aS,13aS)-1,4-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride (PubChem CID 67870302) has the molecular formula C19H29ClN2O4S and a molecular weight of 416.97 g/mol. Its IUPAC name is (8aR,12aS,13aS)-1,4-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride.

Molecular Properties

Compound Name(8aR,12aS,13aS)-1,4-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride
PubChem CID67870302
Molecular FormulaC19H29ClN2O4S
Molecular Weight416.97 g/mol
Exact Mass416.15
IUPAC Name(8aR,12aS,13aS)-1,4-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride
SMILESCOc1ccc(OC)c2c1CCN1C[C@H]3CCCN(S(C)(=O)=O)[C@H]3C[C@@H]21.Cl
InChIInChI=1S/C19H28N2O4S.ClH/c1-24-17-6-7-18(25-2)19-14(17)8-10-20-12-13-5-4-9-21(26(3,22)23)15(13)11-16(19)20;/h6-7,13,15-16H,4-5,8-12H2,1-3H3;1H/t13-,15+,16+;/m1./s1
InChIKeyOADBDEIDPNVWAD-KHUAAREISA-N
XLogP2.47
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.97
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8aR,12aS,13aS)-1,4-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR,12aS,13aS)-1,4-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride?
The IUPAC name of (8aR,12aS,13aS)-1,4-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride (CID 67870302) is (8aR,12aS,13aS)-1,4-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride.
What is the SMILES notation for (8aR,12aS,13aS)-1,4-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride?
The canonical SMILES for (8aR,12aS,13aS)-1,4-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride is COc1ccc(OC)c2c1CCN1C[C@H]3CCCN(S(C)(=O)=O)[C@H]3C[C@@H]21.Cl.
What is the InChIKey of (8aR,12aS,13aS)-1,4-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride?
The InChIKey is OADBDEIDPNVWAD-KHUAAREISA-N. The full InChI is InChI=1S/C19H28N2O4S.ClH/c1-24-17-6-7-18(25-2)19-14(17)8-10-20-12-13-5-4-9-21(26(3,22)23)15(13)11-16(19)20;/h6-7,13,15-16H,4-5,8-12H2,1-3H3;1H/t13-,15+,16+;/m1./s1.
What are the key properties of (8aR,12aS,13aS)-1,4-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride?
(8aR,12aS,13aS)-1,4-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride has a molecular weight of 416.97 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aS)-1,4-dimethoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride is sourced from PubChem (CID 67870302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).