(8aS,12aR,13aR)-3-hexyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine

C22H34N2 — CID 57179195

IUPAC(8aS,12aR,13aR)-3-hexyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
SMILESCCCCCCc1ccc2c(c1)CCN1C[C@@H]3CCCN[C@@H]3C[C@H]21
InChIInChI=1S/C22H34N2/c1-2-3-4-5-7-17-9-10-20-18(14-17)11-13-24-16-19-8-6-12-23-21(19)15-22(20)24/h9-10,14,19,21-23H,2-8,11-13,15-16H2,1H3/t19-,21+,22+/m0/s1
InChIKeySZXOVOPJZPBLGM-KSEOMHKRSA-N
MW326.53 g/mol
LogP4.48
Rot. Bonds5

About (8aS,12aR,13aR)-3-hexyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine

(8aS,12aR,13aR)-3-hexyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 57179195) has the molecular formula C22H34N2 and a molecular weight of 326.53 g/mol. Its IUPAC name is (8aS,12aR,13aR)-3-hexyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine.

Molecular Properties

Compound Name(8aS,12aR,13aR)-3-hexyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
PubChem CID57179195
Molecular FormulaC22H34N2
Molecular Weight326.53 g/mol
Exact Mass326.27
IUPAC Name(8aS,12aR,13aR)-3-hexyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
SMILESCCCCCCc1ccc2c(c1)CCN1C[C@@H]3CCCN[C@@H]3C[C@H]21
InChIInChI=1S/C22H34N2/c1-2-3-4-5-7-17-9-10-20-18(14-17)11-13-24-16-19-8-6-12-23-21(19)15-22(20)24/h9-10,14,19,21-23H,2-8,11-13,15-16H2,1H3/t19-,21+,22+/m0/s1
InChIKeySZXOVOPJZPBLGM-KSEOMHKRSA-N
XLogP4.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8aS,12aR,13aR)-3-hexyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine with MolForge

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Related Compounds

(8aS,12aR,13aR)-3-hexoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 56979048
(8aS,12aR,13aR)-3-bromo-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 57203888
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
(8aR,12aS,13aR)-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-2,3-diol
CID 57142890
(8aR,12aS,13aR)-2-fluoro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 18636279
(8aR,12aS,13aS)-3-methoxy-2-methyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 18636340
(8aR,12aS,13aS)-1-methoxy-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 57120161
(8aR,12aS,13aR)-4-chloro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 18636306
(4aS,7aS)-6-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678805
3-hexyl-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
CID 19748117
(8aS,12aS,13aS)-3-hexoxy-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
CID 57155393
(8aR,12aS,13aR)-3-hexoxy-N-(2-phenylethyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 18636304

Frequently Asked Questions

What is the IUPAC name of (8aS,12aR,13aR)-3-hexyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
The IUPAC name of (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) is (8aS,12aR,13aR)-3-hexyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine.
What is the SMILES notation for (8aS,12aR,13aR)-3-hexyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
The canonical SMILES for (8aS,12aR,13aR)-3-hexyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine is CCCCCCc1ccc2c(c1)CCN1C[C@@H]3CCCN[C@@H]3C[C@H]21.
What is the InChIKey of (8aS,12aR,13aR)-3-hexyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is SZXOVOPJZPBLGM-KSEOMHKRSA-N. The full InChI is InChI=1S/C22H34N2/c1-2-3-4-5-7-17-9-10-20-18(14-17)11-13-24-16-19-8-6-12-23-21(19)15-22(20)24/h9-10,14,19,21-23H,2-8,11-13,15-16H2,1H3/t19-,21+,22+/m0/s1.
What are the key properties of (8aS,12aR,13aR)-3-hexyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
(8aS,12aR,13aR)-3-hexyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 326.53 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,12aR,13aR)-3-hexyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 57179195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).