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

C23H38N4O5S2 — CID 67881661

IUPAC(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-ethoxy-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(=O)(=O)N(C)C)[C@@H]3C[C@@H]21
InChIInChI=1S/C23H38N4O5S2/c1-4-32-20-8-9-21-18(15-20)10-13-26-17-19-7-5-12-27(22(19)16-23(21)26)33(28,29)14-6-11-24-34(30,31)25(2)3/h8-9,15,19,22-24H,4-7,10-14,16-17H2,1-3H3/t19-,22+,23-/m0/s1
InChIKeyOPHOOTQQCVORIH-PMOQBDJRSA-N
MW514.71 g/mol
LogP1.58
Rot. Bonds9

About (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-ethoxy-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-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 67881661) has the molecular formula C23H38N4O5S2 and a molecular weight of 514.71 g/mol. Its IUPAC name is (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-ethoxy-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-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
PubChem CID67881661
Molecular FormulaC23H38N4O5S2
Molecular Weight514.71 g/mol
Exact Mass514.23
IUPAC Name(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-ethoxy-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(=O)(=O)N(C)C)[C@@H]3C[C@@H]21
InChIInChI=1S/C23H38N4O5S2/c1-4-32-20-8-9-21-18(15-20)10-13-26-17-19-7-5-12-27(22(19)16-23(21)26)33(28,29)14-6-11-24-34(30,31)25(2)3/h8-9,15,19,22-24H,4-7,10-14,16-17H2,1-3H3/t19-,22+,23-/m0/s1
InChIKeyOPHOOTQQCVORIH-PMOQBDJRSA-N
XLogP1.58
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.71
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-ethoxy-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)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-ethoxy-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-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (CID 67881661) is (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-ethoxy-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-ethoxy-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-ethoxy-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(=O)(=O)N(C)C)[C@@H]3C[C@@H]21.
What is the InChIKey of (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is OPHOOTQQCVORIH-PMOQBDJRSA-N. The full InChI is InChI=1S/C23H38N4O5S2/c1-4-32-20-8-9-21-18(15-20)10-13-26-17-19-7-5-12-27(22(19)16-23(21)26)33(28,29)14-6-11-24-34(30,31)25(2)3/h8-9,15,19,22-24H,4-7,10-14,16-17H2,1-3H3/t19-,22+,23-/m0/s1.
What are the key properties of (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-ethoxy-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-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 514.71 g/mol, XLogP of 1.58, 9 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-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 67881661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).