N-[3-[[(8aS,12aR,13aS)-3-hydroxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide

C20H31N3O5S2 — CID 67881688

IUPACN-[3-[[(8aS,12aR,13aS)-3-hydroxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCS(=O)(=O)N1CCC[C@H]2CN3CCc4cc(O)ccc4[C@@H]3C[C@H]21
InChIInChI=1S/C20H31N3O5S2/c1-29(25,26)21-8-3-11-30(27,28)23-9-2-4-16-14-22-10-7-15-12-17(24)5-6-18(15)20(22)13-19(16)23/h5-6,12,16,19-21,24H,2-4,7-11,13-14H2,1H3/t16-,19+,20-/m0/s1
InChIKeyFGNSCASBHBHDFV-DBVUQKKJSA-N
MW457.62 g/mol
LogP1.04
Rot. Bonds6

About N-[3-[[(8aS,12aR,13aS)-3-hydroxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide

N-[3-[[(8aS,12aR,13aS)-3-hydroxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide (PubChem CID 67881688) has the molecular formula C20H31N3O5S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[3-[[(8aS,12aR,13aS)-3-hydroxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(8aS,12aR,13aS)-3-hydroxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide
PubChem CID67881688
Molecular FormulaC20H31N3O5S2
Molecular Weight457.62 g/mol
Exact Mass457.17
IUPAC NameN-[3-[[(8aS,12aR,13aS)-3-hydroxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCS(=O)(=O)N1CCC[C@H]2CN3CCc4cc(O)ccc4[C@@H]3C[C@H]21
InChIInChI=1S/C20H31N3O5S2/c1-29(25,26)21-8-3-11-30(27,28)23-9-2-4-16-14-22-10-7-15-12-17(24)5-6-18(15)20(22)13-19(16)23/h5-6,12,16,19-21,24H,2-4,7-11,13-14H2,1H3/t16-,19+,20-/m0/s1
InChIKeyFGNSCASBHBHDFV-DBVUQKKJSA-N
XLogP1.04
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(8aS,12aR,13aS)-3-hydroxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[[(8aS,12aR,13aS)-3-hydroxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide (CID 67881688) is N-[3-[[(8aS,12aR,13aS)-3-hydroxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[(8aS,12aR,13aS)-3-hydroxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[[(8aS,12aR,13aS)-3-hydroxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide is CS(=O)(=O)NCCCS(=O)(=O)N1CCC[C@H]2CN3CCc4cc(O)ccc4[C@@H]3C[C@H]21.
What is the InChIKey of N-[3-[[(8aS,12aR,13aS)-3-hydroxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide?
The InChIKey is FGNSCASBHBHDFV-DBVUQKKJSA-N. The full InChI is InChI=1S/C20H31N3O5S2/c1-29(25,26)21-8-3-11-30(27,28)23-9-2-4-16-14-22-10-7-15-12-17(24)5-6-18(15)20(22)13-19(16)23/h5-6,12,16,19-21,24H,2-4,7-11,13-14H2,1H3/t16-,19+,20-/m0/s1.
What are the key properties of N-[3-[[(8aS,12aR,13aS)-3-hydroxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide?
N-[3-[[(8aS,12aR,13aS)-3-hydroxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide has a molecular weight of 457.62 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(8aS,12aR,13aS)-3-hydroxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide is sourced from PubChem (CID 67881688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).