(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-hexoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

C27H46N4O5S2 — CID 67881595

About (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-hexoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-hexoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 67881595) has the molecular formula C27H46N4O5S2 and a molecular weight of 570.82 g/mol. Its IUPAC name is (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-hexoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine.

Molecular Properties

• Compound Name: (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-hexoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
• PubChem CID: 67881595
• Molecular Formula: C27H46N4O5S2
• Molecular Weight: 570.82 g/mol
• Exact Mass: 570.29
• IUPAC Name: (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-hexoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
• SMILES: CCCCCCOc1ccc2c(c1)CCN1C[C@@H]3CCCN(S(=O)(=O)CCCNS(=O)(=O)N(C)C)[C@@H]3C[C@@H]21
• InChI: InChI=1S/C27H46N4O5S2/c1-4-5-6-7-17-36-24-11-12-25-22(19-24)13-16-30-21-23-10-8-15-31(26(23)20-27(25)30)37(32,33)18-9-14-28-38(34,35)29(2)3/h11-12,19,23,26-28H,4-10,13-18,20-21H2,1-3H3/t23-,26+,27-/m0/s1
• InChIKey: JICKOIAKNDJFOV-RNJDCESWSA-N
• XLogP: 3.15
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.82
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-hexoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?

The IUPAC name of (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-hexoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (CID 67881595) is (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-hexoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine.

What is the SMILES notation for (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-hexoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?

The canonical SMILES for (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-hexoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is CCCCCCOc1ccc2c(c1)CCN1C[C@@H]3CCCN(S(=O)(=O)CCCNS(=O)(=O)N(C)C)[C@@H]3C[C@@H]21.

What is the InChIKey of (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-hexoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?

The InChIKey is JICKOIAKNDJFOV-RNJDCESWSA-N. The full InChI is InChI=1S/C27H46N4O5S2/c1-4-5-6-7-17-36-24-11-12-25-22(19-24)13-16-30-21-23-10-8-15-31(26(23)20-27(25)30)37(32,33)18-9-14-28-38(34,35)29(2)3/h11-12,19,23,26-28H,4-10,13-18,20-21H2,1-3H3/t23-,26+,27-/m0/s1.

What are the key properties of (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-hexoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?

(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-hexoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 570.82 g/mol, XLogP of 3.15, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-hexoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 67881595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).