3-[[(8aR,12aS,13aS)-3-hexyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine

C25H41N3O2S — CID 67881599

IUPAC3-[[(8aR,12aS,13aS)-3-hexyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine
SMILESCCCCCCc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)CCCN)[C@H]3C[C@@H]21
InChIInChI=1S/C25H41N3O2S/c1-2-3-4-5-8-20-10-11-23-21(17-20)12-15-27-19-22-9-6-14-28(24(22)18-25(23)27)31(29,30)16-7-13-26/h10-11,17,22,24-25H,2-9,12-16,18-19,26H2,1H3/t22-,24+,25+/m1/s1
InChIKeyJGELBHPNQCIVGI-VJTSUQJLSA-N
MW447.69 g/mol
LogP3.87
Rot. Bonds9

About 3-[[(8aR,12aS,13aS)-3-hexyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine

3-[[(8aR,12aS,13aS)-3-hexyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine (PubChem CID 67881599) has the molecular formula C25H41N3O2S and a molecular weight of 447.69 g/mol. Its IUPAC name is 3-[[(8aR,12aS,13aS)-3-hexyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine.

Molecular Properties

Compound Name3-[[(8aR,12aS,13aS)-3-hexyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine
PubChem CID67881599
Molecular FormulaC25H41N3O2S
Molecular Weight447.69 g/mol
Exact Mass447.29
IUPAC Name3-[[(8aR,12aS,13aS)-3-hexyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine
SMILESCCCCCCc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)CCCN)[C@H]3C[C@@H]21
InChIInChI=1S/C25H41N3O2S/c1-2-3-4-5-8-20-10-11-23-21(17-20)12-15-27-19-22-9-6-14-28(24(22)18-25(23)27)31(29,30)16-7-13-26/h10-11,17,22,24-25H,2-9,12-16,18-19,26H2,1H3/t22-,24+,25+/m1/s1
InChIKeyJGELBHPNQCIVGI-VJTSUQJLSA-N
XLogP3.87
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.69
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(8aR,12aS,13aS)-3-hexyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine with MolForge

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Related Compounds

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
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
3-methoxy-12-propylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 19836813
3-[[(8aR,12aS,13aS)-3-methoxy-2-methyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine
CID 67881424
N-[3-[[(8aS,12aR,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]hexane-1-sulfonamide
CID 67881696
(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
(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,13aR)-3-hexyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 57179195
(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
(8aR,12aS,13aS)-3-ethoxy-12-ethylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine;hydrochloride
CID 18636475
N-[3-[[(8aS,12aR,13aS)-3-hydroxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide
CID 67881688
(8aS,12aR,13aS)-12-(2-chloroethylsulfonyl)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881539

Frequently Asked Questions

What is the IUPAC name of 3-[[(8aR,12aS,13aS)-3-hexyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine?
The IUPAC name of 3-[[(8aR,12aS,13aS)-3-hexyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine (CID 67881599) is 3-[[(8aR,12aS,13aS)-3-hexyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine.
What is the SMILES notation for 3-[[(8aR,12aS,13aS)-3-hexyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine?
The canonical SMILES for 3-[[(8aR,12aS,13aS)-3-hexyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine is CCCCCCc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)CCCN)[C@H]3C[C@@H]21.
What is the InChIKey of 3-[[(8aR,12aS,13aS)-3-hexyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine?
The InChIKey is JGELBHPNQCIVGI-VJTSUQJLSA-N. The full InChI is InChI=1S/C25H41N3O2S/c1-2-3-4-5-8-20-10-11-23-21(17-20)12-15-27-19-22-9-6-14-28(24(22)18-25(23)27)31(29,30)16-7-13-26/h10-11,17,22,24-25H,2-9,12-16,18-19,26H2,1H3/t22-,24+,25+/m1/s1.
What are the key properties of 3-[[(8aR,12aS,13aS)-3-hexyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine?
3-[[(8aR,12aS,13aS)-3-hexyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine has a molecular weight of 447.69 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8aR,12aS,13aS)-3-hexyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine is sourced from PubChem (CID 67881599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).