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

C26H43N3O5S2 — CID 67881696

IUPACN-[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
SMILESCCCCCCS(=O)(=O)NCCCS(=O)(=O)N1CCC[C@H]2CN3CCc4cc(OC)ccc4[C@@H]3C[C@H]21
InChIInChI=1S/C26H43N3O5S2/c1-3-4-5-6-16-35(30,31)27-13-8-17-36(32,33)29-14-7-9-22-20-28-15-12-21-18-23(34-2)10-11-24(21)26(28)19-25(22)29/h10-11,18,22,25-27H,3-9,12-17,19-20H2,1-2H3/t22-,25+,26-/m0/s1
InChIKeyUWEDSWHEEKBCRX-DFCKQENNSA-N
MW541.78 g/mol
LogP3.30
Rot. Bonds12

About 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

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 (PubChem CID 67881696) has the molecular formula C26H43N3O5S2 and a molecular weight of 541.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID67881696
Molecular FormulaC26H43N3O5S2
Molecular Weight541.78 g/mol
Exact Mass541.26
IUPAC NameN-[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
SMILESCCCCCCS(=O)(=O)NCCCS(=O)(=O)N1CCC[C@H]2CN3CCc4cc(OC)ccc4[C@@H]3C[C@H]21
InChIInChI=1S/C26H43N3O5S2/c1-3-4-5-6-16-35(30,31)27-13-8-17-36(32,33)29-14-7-9-22-20-28-15-12-21-18-23(34-2)10-11-24(21)26(28)19-25(22)29/h10-11,18,22,25-27H,3-9,12-17,19-20H2,1-2H3/t22-,25+,26-/m0/s1
InChIKeyUWEDSWHEEKBCRX-DFCKQENNSA-N
XLogP3.30
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.78
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCS(=O)(=O)NCCCS(=O)(=O)N1CCC[C@H]2CN3CCc4cc(OC)ccc4[C@@H]3C[C@H]21.
What is the InChIKey of 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?
The InChIKey is UWEDSWHEEKBCRX-DFCKQENNSA-N. The full InChI is InChI=1S/C26H43N3O5S2/c1-3-4-5-6-16-35(30,31)27-13-8-17-36(32,33)29-14-7-9-22-20-28-15-12-21-18-23(34-2)10-11-24(21)26(28)19-25(22)29/h10-11,18,22,25-27H,3-9,12-17,19-20H2,1-2H3/t22-,25+,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 541.78 g/mol, XLogP of 3.30, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67881696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).