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

C18H27ClN2O2S — CID 67870507

IUPAC(8aR,12aS,13aR)-1-methyl-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride
SMILESCc1cccc2c1[C@H]1C[C@H]3[C@H](CCCN3S(C)(=O)=O)CN1CC2.Cl
InChIInChI=1S/C18H26N2O2S.ClH/c1-13-5-3-6-14-8-10-19-12-15-7-4-9-20(23(2,21)22)16(15)11-17(19)18(13)14;/h3,5-6,15-17H,4,7-12H2,1-2H3;1H/t15-,16+,17-;/m1./s1
InChIKeyDLWPEWXULWMPHD-UNLWNTODSA-N
MW370.95 g/mol
LogP2.76
Rot. Bonds1

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

(8aR,12aS,13aR)-1-methyl-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride (PubChem CID 67870507) has the molecular formula C18H27ClN2O2S and a molecular weight of 370.95 g/mol. Its IUPAC name is (8aR,12aS,13aR)-1-methyl-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,13aR)-1-methyl-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride
PubChem CID67870507
Molecular FormulaC18H27ClN2O2S
Molecular Weight370.95 g/mol
Exact Mass370.15
IUPAC Name(8aR,12aS,13aR)-1-methyl-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride
SMILESCc1cccc2c1[C@H]1C[C@H]3[C@H](CCCN3S(C)(=O)=O)CN1CC2.Cl
InChIInChI=1S/C18H26N2O2S.ClH/c1-13-5-3-6-14-8-10-19-12-15-7-4-9-20(23(2,21)22)16(15)11-17(19)18(13)14;/h3,5-6,15-17H,4,7-12H2,1-2H3;1H/t15-,16+,17-;/m1./s1
InChIKeyDLWPEWXULWMPHD-UNLWNTODSA-N
XLogP2.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.95
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8aR,12aS,13aR)-1-methyl-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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Related Compounds

(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
(8aS,12aR,13aS)-3-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307688
(8aR,12aS,13aR)-12-methylsulfonyl-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 18636467
(8aR,12aS,13aR)-2-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 57131708
bis((8aR,12aS,13aS)-3-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine);propanedioic acid
CID 173361467
bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid
CID 173361555
12-(benzenesulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307720
(8aR,12aS,13aR)-12-(benzenesulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 57113275
2-[(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-3-yl]benzoic acid
CID 139687657
2-[[(8aR,12aS,13aR)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol;hydrochloride
CID 67870559
(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
12-(4-methoxyphenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307723

Frequently Asked Questions

What is the IUPAC name of (8aR,12aS,13aR)-1-methyl-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,13aR)-1-methyl-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride (CID 67870507) is (8aR,12aS,13aR)-1-methyl-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,13aR)-1-methyl-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,13aR)-1-methyl-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride is Cc1cccc2c1[C@H]1C[C@H]3[C@H](CCCN3S(C)(=O)=O)CN1CC2.Cl.
What is the InChIKey of (8aR,12aS,13aR)-1-methyl-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride?
The InChIKey is DLWPEWXULWMPHD-UNLWNTODSA-N. The full InChI is InChI=1S/C18H26N2O2S.ClH/c1-13-5-3-6-14-8-10-19-12-15-7-4-9-20(23(2,21)22)16(15)11-17(19)18(13)14;/h3,5-6,15-17H,4,7-12H2,1-2H3;1H/t15-,16+,17-;/m1./s1.
What are the key properties of (8aR,12aS,13aR)-1-methyl-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride?
(8aR,12aS,13aR)-1-methyl-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 370.95 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aR)-1-methyl-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 67870507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).