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

C21H33N3O3S — CID 67881424

IUPAC3-[[(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
SMILESCOc1cc2c(cc1C)[C@@H]1C[C@H]3[C@H](CCCN3S(=O)(=O)CCCN)CN1CC2
InChIInChI=1S/C21H33N3O3S/c1-15-11-18-16(12-21(15)27-2)6-9-23-14-17-5-3-8-24(19(17)13-20(18)23)28(25,26)10-4-7-22/h11-12,17,19-20H,3-10,13-14,22H2,1-2H3/t17-,19+,20+/m1/s1
InChIKeyVWLOLNTWCMOOEH-HOJAQTOUSA-N
MW407.58 g/mol
LogP2.07
Rot. Bonds5

About 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

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 (PubChem CID 67881424) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID67881424
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name3-[[(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
SMILESCOc1cc2c(cc1C)[C@@H]1C[C@H]3[C@H](CCCN3S(=O)(=O)CCCN)CN1CC2
InChIInChI=1S/C21H33N3O3S/c1-15-11-18-16(12-21(15)27-2)6-9-23-14-17-5-3-8-24(19(17)13-20(18)23)28(25,26)10-4-7-22/h11-12,17,19-20H,3-10,13-14,22H2,1-2H3/t17-,19+,20+/m1/s1
InChIKeyVWLOLNTWCMOOEH-HOJAQTOUSA-N
XLogP2.07
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[[(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
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)-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
(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
3-methoxy-12-propylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 19836813
(8aR,12aS,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-2,3-diethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881528
(8aR,12aS,13aS)-2,3-dibutoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881422
(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
(1S,16R,21S)-20-(3-chloropropylsulfonyl)-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene
CID 18652829
(1S,15R,20S)-19-[3-(dimethylsulfamoylamino)propylsulfonyl]-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
CID 67881517

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1C)[C@@H]1C[C@H]3[C@H](CCCN3S(=O)(=O)CCCN)CN1CC2.
What is the InChIKey of 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?
The InChIKey is VWLOLNTWCMOOEH-HOJAQTOUSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-15-11-18-16(12-21(15)27-2)6-9-23-14-17-5-3-8-24(19(17)13-20(18)23)28(25,26)10-4-7-22/h11-12,17,19-20H,3-10,13-14,22H2,1-2H3/t17-,19+,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 407.58 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67881424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).