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

C25H42N4O6S2 — CID 67881528

IUPAC(8aR,12aS,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-2,3-diethoxy-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(=O)(=O)N(C)C)CN1CC2
InChIInChI=1S/C25H42N4O6S2/c1-5-34-24-15-19-10-13-28-18-20-9-7-12-29(22(20)17-23(28)21(19)16-25(24)35-6-2)36(30,31)14-8-11-26-37(32,33)27(3)4/h15-16,20,22-23,26H,5-14,17-18H2,1-4H3/t20-,22+,23+/m1/s1
InChIKeyBLIFTMQEQFKQJD-PUHATCMVSA-N
MW558.77 g/mol
LogP1.98
Rot. Bonds11

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

(8aR,12aS,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-2,3-diethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 67881528) has the molecular formula C25H42N4O6S2 and a molecular weight of 558.77 g/mol. Its IUPAC name is (8aR,12aS,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-2,3-diethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine.

Molecular Properties

Compound Name(8aR,12aS,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-2,3-diethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
PubChem CID67881528
Molecular FormulaC25H42N4O6S2
Molecular Weight558.77 g/mol
Exact Mass558.25
IUPAC Name(8aR,12aS,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-2,3-diethoxy-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(=O)(=O)N(C)C)CN1CC2
InChIInChI=1S/C25H42N4O6S2/c1-5-34-24-15-19-10-13-28-18-20-9-7-12-29(22(20)17-23(28)21(19)16-25(24)35-6-2)36(30,31)14-8-11-26-37(32,33)27(3)4/h15-16,20,22-23,26H,5-14,17-18H2,1-4H3/t20-,22+,23+/m1/s1
InChIKeyBLIFTMQEQFKQJD-PUHATCMVSA-N
XLogP1.98
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.77
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(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
(1S,15R,20S)-19-[3-(dimethylsulfamoylamino)propylsulfonyl]-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
CID 67881517
(8aR,12aS,13aS)-2,3-dibutoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881422
(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
(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881723
(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
(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
3-[[(8aR,12aS,13aS)-2,3-dibutoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine
CID 67881753
(8aR,12aS,13aS)-12-(3-chloropropylsulfonyl)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 57100122
N-[4-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]butyl]methanesulfonamide
CID 67881620
3-[[(8aS,12aR,13aS)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine
CID 67881754

Frequently Asked Questions

What is the IUPAC name of (8aR,12aS,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-2,3-diethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The IUPAC name of (8aR,12aS,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-2,3-diethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (CID 67881528) is (8aR,12aS,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-2,3-diethoxy-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)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-2,3-diethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The canonical SMILES for (8aR,12aS,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-2,3-diethoxy-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(=O)(=O)N(C)C)CN1CC2.
What is the InChIKey of (8aR,12aS,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-2,3-diethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is BLIFTMQEQFKQJD-PUHATCMVSA-N. The full InChI is InChI=1S/C25H42N4O6S2/c1-5-34-24-15-19-10-13-28-18-20-9-7-12-29(22(20)17-23(28)21(19)16-25(24)35-6-2)36(30,31)14-8-11-26-37(32,33)27(3)4/h15-16,20,22-23,26H,5-14,17-18H2,1-4H3/t20-,22+,23+/m1/s1.
What are the key properties of (8aR,12aS,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-2,3-diethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
(8aR,12aS,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-2,3-diethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 558.77 g/mol, XLogP of 1.98, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-2,3-diethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 67881528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).