(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

C20H30N2O3S — CID 18636467

IUPAC(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
SMILESCC(C)Oc1ccc2c(c1)CCN1C[C@H]3CCCN(S(C)(=O)=O)[C@H]3C[C@H]21
InChIInChI=1S/C20H30N2O3S/c1-14(2)25-17-6-7-18-15(11-17)8-10-21-13-16-5-4-9-22(26(3,23)24)19(16)12-20(18)21/h6-7,11,14,16,19-20H,4-5,8-10,12-13H2,1-3H3/t16-,19+,20-/m1/s1
InChIKeyJMYBAUQVHOKSFM-LSTHTHJFSA-N
MW378.54 g/mol
LogP2.82
Rot. Bonds3

About (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

(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 (PubChem CID 18636467) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18636467
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name(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
SMILESCC(C)Oc1ccc2c(c1)CCN1C[C@H]3CCCN(S(C)(=O)=O)[C@H]3C[C@H]21
InChIInChI=1S/C20H30N2O3S/c1-14(2)25-17-6-7-18-15(11-17)8-10-21-13-16-5-4-9-22(26(3,23)24)19(16)12-20(18)21/h6-7,11,14,16,19-20H,4-5,8-10,12-13H2,1-3H3/t16-,19+,20-/m1/s1
InChIKeyJMYBAUQVHOKSFM-LSTHTHJFSA-N
XLogP2.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881723
(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
3-methoxy-12-propylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 19836813
N-[[(8aR,12aS,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonylmethyl]methanesulfonamide
CID 67881736
(8aS,12aR,13aS)-12-(2-chloroethylsulfonyl)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881539
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
(8aR,12aS,13aS)-12-(3-chloropropylsulfonyl)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 57100122
(8aR,12aS,13aS)-3-ethoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881507
3-[[(8aS,12aR,13aS)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine
CID 67881754

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)Oc1ccc2c(c1)CCN1C[C@H]3CCCN(S(C)(=O)=O)[C@H]3C[C@H]21.
What is the InChIKey of (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?
The InChIKey is JMYBAUQVHOKSFM-LSTHTHJFSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-14(2)25-17-6-7-18-15(11-17)8-10-21-13-16-5-4-9-22(26(3,23)24)19(16)12-20(18)21/h6-7,11,14,16,19-20H,4-5,8-10,12-13H2,1-3H3/t16-,19+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 378.54 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18636467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).