3-[[(8aS,12aR,13aS)-1,2-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine

C21H33N3O4S — CID 67881742

IUPAC3-[[(8aS,12aR,13aS)-1,2-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine
SMILESCOc1ccc2c(c1OC)[C@@H]1C[C@@H]3[C@@H](CCCN3S(=O)(=O)CCCN)CN1CC2
InChIInChI=1S/C21H33N3O4S/c1-27-19-7-6-15-8-11-23-14-16-5-3-10-24(29(25,26)12-4-9-22)17(16)13-18(23)20(15)21(19)28-2/h6-7,16-18H,3-5,8-14,22H2,1-2H3/t16-,17+,18-/m0/s1
InChIKeyLLCRUJASTBASQU-KSZLIROESA-N
MW423.58 g/mol
LogP1.77
Rot. Bonds6

About 3-[[(8aS,12aR,13aS)-1,2-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine

3-[[(8aS,12aR,13aS)-1,2-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine (PubChem CID 67881742) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is 3-[[(8aS,12aR,13aS)-1,2-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine.

Molecular Properties

Compound Name3-[[(8aS,12aR,13aS)-1,2-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine
PubChem CID67881742
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Name3-[[(8aS,12aR,13aS)-1,2-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine
SMILESCOc1ccc2c(c1OC)[C@@H]1C[C@@H]3[C@@H](CCCN3S(=O)(=O)CCCN)CN1CC2
InChIInChI=1S/C21H33N3O4S/c1-27-19-7-6-15-8-11-23-14-16-5-3-10-24(29(25,26)12-4-9-22)17(16)13-18(23)20(15)21(19)28-2/h6-7,16-18H,3-5,8-14,22H2,1-2H3/t16-,17+,18-/m0/s1
InChIKeyLLCRUJASTBASQU-KSZLIROESA-N
XLogP1.77
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(8aS,12aR,13aS)-1,2-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine with MolForge

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Related Compounds

3-[[(8aR,12aS,13aS)-3-methoxy-2-methyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine
CID 67881424
(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3,4-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881415
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
3-[[(8aR,12aS,13aS)-2,3-dibutoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine
CID 67881753
3-[[(8aR,12aS,13aS)-3-hexyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine
CID 67881599
(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
3-methoxy-12-propylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 19836813
(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
(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
(8aS,12aR,13aS)-2,3-diethoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881495
N-[3-[[(8aS,12aR,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]hexane-1-sulfonamide
CID 67881696
(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

Frequently Asked Questions

What is the IUPAC name of 3-[[(8aS,12aR,13aS)-1,2-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine?
The IUPAC name of 3-[[(8aS,12aR,13aS)-1,2-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine (CID 67881742) is 3-[[(8aS,12aR,13aS)-1,2-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine.
What is the SMILES notation for 3-[[(8aS,12aR,13aS)-1,2-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine?
The canonical SMILES for 3-[[(8aS,12aR,13aS)-1,2-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine is COc1ccc2c(c1OC)[C@@H]1C[C@@H]3[C@@H](CCCN3S(=O)(=O)CCCN)CN1CC2.
What is the InChIKey of 3-[[(8aS,12aR,13aS)-1,2-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine?
The InChIKey is LLCRUJASTBASQU-KSZLIROESA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-27-19-7-6-15-8-11-23-14-16-5-3-10-24(29(25,26)12-4-9-22)17(16)13-18(23)20(15)21(19)28-2/h6-7,16-18H,3-5,8-14,22H2,1-2H3/t16-,17+,18-/m0/s1.
What are the key properties of 3-[[(8aS,12aR,13aS)-1,2-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine?
3-[[(8aS,12aR,13aS)-1,2-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine has a molecular weight of 423.58 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8aS,12aR,13aS)-1,2-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine is sourced from PubChem (CID 67881742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).