(3aR,5S,6S,7aS)-5,6-dihydroxy-N-[(5-methylfuran-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

C15H22N2O4 — CID 119066300

IUPAC(3aR,5S,6S,7aS)-5,6-dihydroxy-N-[(5-methylfuran-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESCc1ccc(CNC(=O)N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)o1
InChIInChI=1S/C15H22N2O4/c1-9-2-3-12(21-9)6-16-15(20)17-7-10-4-13(18)14(19)5-11(10)8-17/h2-3,10-11,13-14,18-19H,4-8H2,1H3,(H,16,20)/t10-,11+,13-,14-/m0/s1
InChIKeyLMXRJXGBYSMFLD-XCCSTKFXSA-N
MW294.35 g/mol
LogP0.86
Rot. Bonds2

About (3aR,5S,6S,7aS)-5,6-dihydroxy-N-[(5-methylfuran-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

(3aR,5S,6S,7aS)-5,6-dihydroxy-N-[(5-methylfuran-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (PubChem CID 119066300) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3aR,5S,6S,7aS)-5,6-dihydroxy-N-[(5-methylfuran-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,5S,6S,7aS)-5,6-dihydroxy-N-[(5-methylfuran-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
PubChem CID119066300
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(3aR,5S,6S,7aS)-5,6-dihydroxy-N-[(5-methylfuran-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESCc1ccc(CNC(=O)N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)o1
InChIInChI=1S/C15H22N2O4/c1-9-2-3-12(21-9)6-16-15(20)17-7-10-4-13(18)14(19)5-11(10)8-17/h2-3,10-11,13-14,18-19H,4-8H2,1H3,(H,16,20)/t10-,11+,13-,14-/m0/s1
InChIKeyLMXRJXGBYSMFLD-XCCSTKFXSA-N
XLogP0.86
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3aR,5S,6S,7aS)-5,6-dihydroxy-N-[(5-methylfuran-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide with MolForge

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Related Compounds

2-[1-[(5-methylfuran-2-yl)methylcarbamoyl]azetidin-3-yl]propanoic acid
CID 116683268
methyl 2-[(5-methylfuran-2-yl)methylamino]-2-oxoacetate
CID 112617149
1-methyl-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
CID 70985799
3-amino-2-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 62524542
2-(1,4-dimethylpiperazin-2-yl)-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 91837266
3-methyl-N-[(5-methylfuran-2-yl)methyl]butanamide
CID 110731621
2-(1-adamantyl)-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 131949848
2-methyl-1-[2-[(5-methylfuran-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 134071351
4-hydroxy-N-[(5-methylfuran-2-yl)methyl]-4-(5-methyl-2-pyridinyl)piperidine-1-carboxamide
CID 119069922
N-benzyl-4-[(5-methylfuran-2-yl)methyl]piperazine-1-carboxamide
CID 176672860
2-methyl-N-[(5-methylfuran-2-yl)methyl]pyrazole-3-carboxamide
CID 131933266
5-amino-4-methyl-N-[(5-methylfuran-2-yl)methyl]pentanamide
CID 82012174

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7aS)-5,6-dihydroxy-N-[(5-methylfuran-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The IUPAC name of (3aR,5S,6S,7aS)-5,6-dihydroxy-N-[(5-methylfuran-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (CID 119066300) is (3aR,5S,6S,7aS)-5,6-dihydroxy-N-[(5-methylfuran-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aR,5S,6S,7aS)-5,6-dihydroxy-N-[(5-methylfuran-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The canonical SMILES for (3aR,5S,6S,7aS)-5,6-dihydroxy-N-[(5-methylfuran-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is Cc1ccc(CNC(=O)N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)o1.
What is the InChIKey of (3aR,5S,6S,7aS)-5,6-dihydroxy-N-[(5-methylfuran-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The InChIKey is LMXRJXGBYSMFLD-XCCSTKFXSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-9-2-3-12(21-9)6-16-15(20)17-7-10-4-13(18)14(19)5-11(10)8-17/h2-3,10-11,13-14,18-19H,4-8H2,1H3,(H,16,20)/t10-,11+,13-,14-/m0/s1.
What are the key properties of (3aR,5S,6S,7aS)-5,6-dihydroxy-N-[(5-methylfuran-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
(3aR,5S,6S,7aS)-5,6-dihydroxy-N-[(5-methylfuran-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide has a molecular weight of 294.35 g/mol, XLogP of 0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7aS)-5,6-dihydroxy-N-[(5-methylfuran-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is sourced from PubChem (CID 119066300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).