(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

C23H38N4O6S2 — CID 67881495

IUPAC(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
SMILESCCOc1cc2c(cc1OCC)[C@@H]1C[C@@H]3[C@@H](CCCN3S(=O)(=O)CCCNS(N)(=O)=O)CN1CC2
InChIInChI=1S/C23H38N4O6S2/c1-3-32-22-13-17-8-11-26-16-18-7-5-10-27(34(28,29)12-6-9-25-35(24,30)31)20(18)15-21(26)19(17)14-23(22)33-4-2/h13-14,18,20-21,25H,3-12,15-16H2,1-2H3,(H2,24,30,31)/t18-,20+,21-/m0/s1
InChIKeyKQFINFJGSREAMN-TYPHKJRUSA-N
MW530.71 g/mol
LogP1.38
Rot. Bonds10

About (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

(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 (PubChem CID 67881495) has the molecular formula C23H38N4O6S2 and a molecular weight of 530.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67881495
Molecular FormulaC23H38N4O6S2
Molecular Weight530.71 g/mol
Exact Mass530.22
IUPAC Name(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
SMILESCCOc1cc2c(cc1OCC)[C@@H]1C[C@@H]3[C@@H](CCCN3S(=O)(=O)CCCNS(N)(=O)=O)CN1CC2
InChIInChI=1S/C23H38N4O6S2/c1-3-32-22-13-17-8-11-26-16-18-7-5-10-27(34(28,29)12-6-9-25-35(24,30)31)20(18)15-21(26)19(17)14-23(22)33-4-2/h13-14,18,20-21,25H,3-12,15-16H2,1-2H3,(H2,24,30,31)/t18-,20+,21-/m0/s1
InChIKeyKQFINFJGSREAMN-TYPHKJRUSA-N
XLogP1.38
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.71
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc2c(cc1OCC)[C@@H]1C[C@@H]3[C@@H](CCCN3S(=O)(=O)CCCNS(N)(=O)=O)CN1CC2.
What is the InChIKey of (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?
The InChIKey is KQFINFJGSREAMN-TYPHKJRUSA-N. The full InChI is InChI=1S/C23H38N4O6S2/c1-3-32-22-13-17-8-11-26-16-18-7-5-10-27(34(28,29)12-6-9-25-35(24,30)31)20(18)15-21(26)19(17)14-23(22)33-4-2/h13-14,18,20-21,25H,3-12,15-16H2,1-2H3,(H2,24,30,31)/t18-,20+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 530.71 g/mol, XLogP of 1.38, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67881495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).