(3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

C22H26N2O4 — CID 72912891

IUPAC(3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESO=C(Nc1cccc(OCc2ccccc2)c1)N1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1
InChIInChI=1S/C22H26N2O4/c25-20-9-16-12-24(13-17(16)10-21(20)26)22(27)23-18-7-4-8-19(11-18)28-14-15-5-2-1-3-6-15/h1-8,11,16-17,20-21,25-26H,9-10,12-14H2,(H,23,27)/t16-,17+,20+,21-
InChIKeyKMNWEGQLZHLNNH-BTYSMDAFSA-N
MW382.46 g/mol
LogP2.86
Rot. Bonds4

About (3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

(3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (PubChem CID 72912891) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
PubChem CID72912891
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESO=C(Nc1cccc(OCc2ccccc2)c1)N1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1
InChIInChI=1S/C22H26N2O4/c25-20-9-16-12-24(13-17(16)10-21(20)26)22(27)23-18-7-4-8-19(11-18)28-14-15-5-2-1-3-6-15/h1-8,11,16-17,20-21,25-26H,9-10,12-14H2,(H,23,27)/t16-,17+,20+,21-
InChIKeyKMNWEGQLZHLNNH-BTYSMDAFSA-N
XLogP2.86
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9aS)-9-oxo-N-(3-phenylmethoxyphenyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 97270635
(2R,6R)-2,6-dimethyl-N-[3-(pyridin-3-ylmethoxy)phenyl]morpholine-4-carboxamide
CID 94148495
3-hydroxy-N-[3-(2-phenylethoxy)phenyl]piperidine-1-carboxamide
CID 110896856
(3aR,6aR)-N-[3-(2-fluoroethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 97225832
N-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(3-methoxypropoxy)azetidine-1-carboxamide
CID 75393732
[(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 133114354
2-(2-amino-2-oxoethyl)-N-(3-phenylmethoxyphenyl)piperidine-1-carboxamide
CID 72885918
1-[[3-(2-phenylethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122092864
4-chloro-N-(3-phenylmethoxyphenyl)butanamide
CID 17161005
2-[benzyl(methyl)amino]-N-(3-phenylmethoxyphenyl)acetamide
CID 54808615
N-(3-phenylmethoxyphenyl)formamide
CID 87791021
4-(2-phenoxyethoxy)-N-(3-phenylmethoxyphenyl)benzamide
CID 17086099

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The IUPAC name of (3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (CID 72912891) is (3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The canonical SMILES for (3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is O=C(Nc1cccc(OCc2ccccc2)c1)N1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1.
What is the InChIKey of (3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The InChIKey is KMNWEGQLZHLNNH-BTYSMDAFSA-N. The full InChI is InChI=1S/C22H26N2O4/c25-20-9-16-12-24(13-17(16)10-21(20)26)22(27)23-18-7-4-8-19(11-18)28-14-15-5-2-1-3-6-15/h1-8,11,16-17,20-21,25-26H,9-10,12-14H2,(H,23,27)/t16-,17+,20+,21-.
What are the key properties of (3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
(3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is sourced from PubChem (CID 72912891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).