(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(4,6-dihydroxy-2-methoxy-3-methylcyclohexyl)methanone

C17H30N2O4 — CID 176727093

IUPAC(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(4,6-dihydroxy-2-methoxy-3-methylcyclohexyl)methanone
SMILESCOC1C(C)C(O)CC(O)C1C(=O)N1CC2CCC(N)CC2C1
InChIInChI=1S/C17H30N2O4/c1-9-13(20)6-14(21)15(16(9)23-2)17(22)19-7-10-3-4-12(18)5-11(10)8-19/h9-16,20-21H,3-8,18H2,1-2H3
InChIKeyDTJCYGRJHNHVKC-UHFFFAOYSA-N
MW326.44 g/mol
LogP-0.04
Rot. Bonds2

About (5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(4,6-dihydroxy-2-methoxy-3-methylcyclohexyl)methanone

(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(4,6-dihydroxy-2-methoxy-3-methylcyclohexyl)methanone (PubChem CID 176727093) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is (5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(4,6-dihydroxy-2-methoxy-3-methylcyclohexyl)methanone.

Molecular Properties

Compound Name(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(4,6-dihydroxy-2-methoxy-3-methylcyclohexyl)methanone
PubChem CID176727093
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(4,6-dihydroxy-2-methoxy-3-methylcyclohexyl)methanone
SMILESCOC1C(C)C(O)CC(O)C1C(=O)N1CC2CCC(N)CC2C1
InChIInChI=1S/C17H30N2O4/c1-9-13(20)6-14(21)15(16(9)23-2)17(22)19-7-10-3-4-12(18)5-11(10)8-19/h9-16,20-21H,3-8,18H2,1-2H3
InChIKeyDTJCYGRJHNHVKC-UHFFFAOYSA-N
XLogP-0.04
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(4,6-dihydroxy-2-methoxy-3-methylcyclohexyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(4,6-dihydroxy-2-methoxy-3-methylcyclohexyl)methanone?
The IUPAC name of (5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(4,6-dihydroxy-2-methoxy-3-methylcyclohexyl)methanone (CID 176727093) is (5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(4,6-dihydroxy-2-methoxy-3-methylcyclohexyl)methanone.
What is the SMILES notation for (5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(4,6-dihydroxy-2-methoxy-3-methylcyclohexyl)methanone?
The canonical SMILES for (5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(4,6-dihydroxy-2-methoxy-3-methylcyclohexyl)methanone is COC1C(C)C(O)CC(O)C1C(=O)N1CC2CCC(N)CC2C1.
What is the InChIKey of (5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(4,6-dihydroxy-2-methoxy-3-methylcyclohexyl)methanone?
The InChIKey is DTJCYGRJHNHVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-9-13(20)6-14(21)15(16(9)23-2)17(22)19-7-10-3-4-12(18)5-11(10)8-19/h9-16,20-21H,3-8,18H2,1-2H3.
What are the key properties of (5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(4,6-dihydroxy-2-methoxy-3-methylcyclohexyl)methanone?
(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(4,6-dihydroxy-2-methoxy-3-methylcyclohexyl)methanone has a molecular weight of 326.44 g/mol, XLogP of -0.04, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(4,6-dihydroxy-2-methoxy-3-methylcyclohexyl)methanone is sourced from PubChem (CID 176727093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).