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

C21H34N4O5S2 — CID 67881507

IUPAC(8aR,12aS,13aS)-3-ethoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCCOc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)CCCNS(N)(=O)=O)[C@H]3C[C@@H]21
InChIInChI=1S/C21H34N4O5S2/c1-2-30-18-6-7-19-16(13-18)8-11-24-15-17-5-3-10-25(20(17)14-21(19)24)31(26,27)12-4-9-23-32(22,28)29/h6-7,13,17,20-21,23H,2-5,8-12,14-15H2,1H3,(H2,22,28,29)/t17-,20+,21+/m1/s1
InChIKeyDSGMZJYDTVMHTM-QMMLZNLJSA-N
MW486.66 g/mol
LogP0.98
Rot. Bonds8

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

(8aR,12aS,13aS)-3-ethoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 67881507) has the molecular formula C21H34N4O5S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is (8aR,12aS,13aS)-3-ethoxy-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(8aR,12aS,13aS)-3-ethoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
PubChem CID67881507
Molecular FormulaC21H34N4O5S2
Molecular Weight486.66 g/mol
Exact Mass486.20
IUPAC Name(8aR,12aS,13aS)-3-ethoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCCOc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)CCCNS(N)(=O)=O)[C@H]3C[C@@H]21
InChIInChI=1S/C21H34N4O5S2/c1-2-30-18-6-7-19-16(13-18)8-11-24-15-17-5-3-10-25(20(17)14-21(19)24)31(26,27)12-4-9-23-32(22,28)29/h6-7,13,17,20-21,23H,2-5,8-12,14-15H2,1H3,(H2,22,28,29)/t17-,20+,21+/m1/s1
InChIKeyDSGMZJYDTVMHTM-QMMLZNLJSA-N
XLogP0.98
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8aR,12aS,13aS)-3-ethoxy-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 (8aR,12aS,13aS)-3-ethoxy-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 (8aR,12aS,13aS)-3-ethoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (CID 67881507) is (8aR,12aS,13aS)-3-ethoxy-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 (8aR,12aS,13aS)-3-ethoxy-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 (8aR,12aS,13aS)-3-ethoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is CCOc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)CCCNS(N)(=O)=O)[C@H]3C[C@@H]21.
What is the InChIKey of (8aR,12aS,13aS)-3-ethoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is DSGMZJYDTVMHTM-QMMLZNLJSA-N. The full InChI is InChI=1S/C21H34N4O5S2/c1-2-30-18-6-7-19-16(13-18)8-11-24-15-17-5-3-10-25(20(17)14-21(19)24)31(26,27)12-4-9-23-32(22,28)29/h6-7,13,17,20-21,23H,2-5,8-12,14-15H2,1H3,(H2,22,28,29)/t17-,20+,21+/m1/s1.
What are the key properties of (8aR,12aS,13aS)-3-ethoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
(8aR,12aS,13aS)-3-ethoxy-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 486.66 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aS)-3-ethoxy-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 67881507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).