(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3,4-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

C23H38N4O6S2 — CID 67881415

IUPAC(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3,4-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCOc1ccc2c(c1OC)CCN1C[C@@H]3CCCN(S(=O)(=O)CCCNS(=O)(=O)N(C)C)[C@@H]3C[C@@H]21
InChIInChI=1S/C23H38N4O6S2/c1-25(2)35(30,31)24-11-6-14-34(28,29)27-12-5-7-17-16-26-13-10-19-18(21(26)15-20(17)27)8-9-22(32-3)23(19)33-4/h8-9,17,20-21,24H,5-7,10-16H2,1-4H3/t17-,20+,21-/m0/s1
InChIKeyBOPDXMKXGKWULC-WMQCIHAUSA-N
MW530.71 g/mol
LogP1.20
Rot. Bonds9

About (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3,4-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3,4-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 67881415) has the molecular formula C23H38N4O6S2 and a molecular weight of 530.71 g/mol. Its IUPAC name is (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3,4-dimethoxy-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]-3,4-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
PubChem CID67881415
Molecular FormulaC23H38N4O6S2
Molecular Weight530.71 g/mol
Exact Mass530.22
IUPAC Name(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3,4-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCOc1ccc2c(c1OC)CCN1C[C@@H]3CCCN(S(=O)(=O)CCCNS(=O)(=O)N(C)C)[C@@H]3C[C@@H]21
InChIInChI=1S/C23H38N4O6S2/c1-25(2)35(30,31)24-11-6-14-34(28,29)27-12-5-7-17-16-26-13-10-19-18(21(26)15-20(17)27)8-9-22(32-3)23(19)33-4/h8-9,17,20-21,24H,5-7,10-16H2,1-4H3/t17-,20+,21-/m0/s1
InChIKeyBOPDXMKXGKWULC-WMQCIHAUSA-N
XLogP1.20
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.71
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3,4-dimethoxy-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]-3,4-dimethoxy-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]-3,4-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (CID 67881415) is (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3,4-dimethoxy-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]-3,4-dimethoxy-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]-3,4-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is COc1ccc2c(c1OC)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]-3,4-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is BOPDXMKXGKWULC-WMQCIHAUSA-N. The full InChI is InChI=1S/C23H38N4O6S2/c1-25(2)35(30,31)24-11-6-14-34(28,29)27-12-5-7-17-16-26-13-10-19-18(21(26)15-20(17)27)8-9-22(32-3)23(19)33-4/h8-9,17,20-21,24H,5-7,10-16H2,1-4H3/t17-,20+,21-/m0/s1.
What are the key properties of (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3,4-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3,4-dimethoxy-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 1.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3,4-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 67881415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).