4-[[2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetyl]amino]benzamide

C17H23N3O4 — CID 91828868

IUPAC4-[[2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CN2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)cc1
InChIInChI=1S/C17H23N3O4/c18-17(24)10-1-3-13(4-2-10)19-16(23)9-20-7-11-5-14(21)15(22)6-12(11)8-20/h1-4,11-12,14-15,21-22H,5-9H2,(H2,18,24)(H,19,23)/t11-,12+,14-,15-/m0/s1
InChIKeySYINTDXTECZUBG-NEBZKDRISA-N
MW333.39 g/mol
LogP-0.21
Rot. Bonds4

About 4-[[2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetyl]amino]benzamide

4-[[2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetyl]amino]benzamide (PubChem CID 91828868) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[[2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetyl]amino]benzamide
PubChem CID91828868
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name4-[[2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CN2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)cc1
InChIInChI=1S/C17H23N3O4/c18-17(24)10-1-3-13(4-2-10)19-16(23)9-20-7-11-5-14(21)15(22)6-12(11)8-20/h1-4,11-12,14-15,21-22H,5-9H2,(H2,18,24)(H,19,23)/t11-,12+,14-,15-/m0/s1
InChIKeySYINTDXTECZUBG-NEBZKDRISA-N
XLogP-0.21
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetyl]amino]benzamide with MolForge

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Related Compounds

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CID 91830017
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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetyl]amino]benzamide (CID 91828868) is 4-[[2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)CN2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)cc1.
What is the InChIKey of 4-[[2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetyl]amino]benzamide?
The InChIKey is SYINTDXTECZUBG-NEBZKDRISA-N. The full InChI is InChI=1S/C17H23N3O4/c18-17(24)10-1-3-13(4-2-10)19-16(23)9-20-7-11-5-14(21)15(22)6-12(11)8-20/h1-4,11-12,14-15,21-22H,5-9H2,(H2,18,24)(H,19,23)/t11-,12+,14-,15-/m0/s1.
What are the key properties of 4-[[2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetyl]amino]benzamide?
4-[[2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetyl]amino]benzamide has a molecular weight of 333.39 g/mol, XLogP of -0.21, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetyl]amino]benzamide is sourced from PubChem (CID 91828868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).