(8aR,12aS,13aS)-3-ethoxy-12-ethylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride

C20H31ClN2O3S — CID 18636475

IUPAC(8aR,12aS,13aS)-3-ethoxy-12-ethylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride
SMILESCCOc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)CC)[C@H]3C[C@@H]21.Cl
InChIInChI=1S/C20H30N2O3S.ClH/c1-3-25-17-7-8-18-15(12-17)9-11-21-14-16-6-5-10-22(26(23,24)4-2)19(16)13-20(18)21;/h7-8,12,16,19-20H,3-6,9-11,13-14H2,1-2H3;1H/t16-,19+,20+;/m1./s1
InChIKeyBLSIYASKBOTTJG-WHRPDVDQSA-N
MW415.00 g/mol
LogP3.24
Rot. Bonds4

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

(8aR,12aS,13aS)-3-ethoxy-12-ethylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride (PubChem CID 18636475) has the molecular formula C20H31ClN2O3S and a molecular weight of 415.00 g/mol. Its IUPAC name is (8aR,12aS,13aS)-3-ethoxy-12-ethylsulfonyl-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)-3-ethoxy-12-ethylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride
PubChem CID18636475
Molecular FormulaC20H31ClN2O3S
Molecular Weight415.00 g/mol
Exact Mass414.17
IUPAC Name(8aR,12aS,13aS)-3-ethoxy-12-ethylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride
SMILESCCOc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)CC)[C@H]3C[C@@H]21.Cl
InChIInChI=1S/C20H30N2O3S.ClH/c1-3-25-17-7-8-18-15(12-17)9-11-21-14-16-6-5-10-22(26(23,24)4-2)19(16)13-20(18)21;/h7-8,12,16,19-20H,3-6,9-11,13-14H2,1-2H3;1H/t16-,19+,20+;/m1./s1
InChIKeyBLSIYASKBOTTJG-WHRPDVDQSA-N
XLogP3.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.00
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8aR,12aS,13aS)-3-ethoxy-12-ethylsulfonyl-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)-3-ethoxy-12-ethylsulfonyl-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)-3-ethoxy-12-ethylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride (CID 18636475) is (8aR,12aS,13aS)-3-ethoxy-12-ethylsulfonyl-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)-3-ethoxy-12-ethylsulfonyl-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)-3-ethoxy-12-ethylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride is CCOc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)CC)[C@H]3C[C@@H]21.Cl.
What is the InChIKey of (8aR,12aS,13aS)-3-ethoxy-12-ethylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride?
The InChIKey is BLSIYASKBOTTJG-WHRPDVDQSA-N. The full InChI is InChI=1S/C20H30N2O3S.ClH/c1-3-25-17-7-8-18-15(12-17)9-11-21-14-16-6-5-10-22(26(23,24)4-2)19(16)13-20(18)21;/h7-8,12,16,19-20H,3-6,9-11,13-14H2,1-2H3;1H/t16-,19+,20+;/m1./s1.
What are the key properties of (8aR,12aS,13aS)-3-ethoxy-12-ethylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride?
(8aR,12aS,13aS)-3-ethoxy-12-ethylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride has a molecular weight of 415.00 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aS)-3-ethoxy-12-ethylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride is sourced from PubChem (CID 18636475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).