N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methylsulfanylbenzamide

C24H30N2O2S — CID 172660594

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)N[C@H]2C[C@H]3CN(CCc4ccccc4)C[C@H]3C[C@@H]2O)cc1
InChIInChI=1S/C24H30N2O2S/c1-29-21-9-7-18(8-10-21)24(28)25-22-13-19-15-26(16-20(19)14-23(22)27)12-11-17-5-3-2-4-6-17/h2-10,19-20,22-23,27H,11-16H2,1H3,(H,25,28)/t19-,20+,22-,23-/m0/s1
InChIKeyGKFARRCGUVNYFK-MQFRRQCYSA-N
MW410.58 g/mol
LogP3.45
Rot. Bonds6

About N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methylsulfanylbenzamide

N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methylsulfanylbenzamide (PubChem CID 172660594) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methylsulfanylbenzamide
PubChem CID172660594
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)N[C@H]2C[C@H]3CN(CCc4ccccc4)C[C@H]3C[C@@H]2O)cc1
InChIInChI=1S/C24H30N2O2S/c1-29-21-9-7-18(8-10-21)24(28)25-22-13-19-15-26(16-20(19)14-23(22)27)12-11-17-5-3-2-4-6-17/h2-10,19-20,22-23,27H,11-16H2,1H3,(H,25,28)/t19-,20+,22-,23-/m0/s1
InChIKeyGKFARRCGUVNYFK-MQFRRQCYSA-N
XLogP3.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methylsulfanylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methylsulfanylbenzamide (CID 172660594) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)N[C@H]2C[C@H]3CN(CCc4ccccc4)C[C@H]3C[C@@H]2O)cc1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methylsulfanylbenzamide?
The InChIKey is GKFARRCGUVNYFK-MQFRRQCYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-29-21-9-7-18(8-10-21)24(28)25-22-13-19-15-26(16-20(19)14-23(22)27)12-11-17-5-3-2-4-6-17/h2-10,19-20,22-23,27H,11-16H2,1H3,(H,25,28)/t19-,20+,22-,23-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methylsulfanylbenzamide?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methylsulfanylbenzamide has a molecular weight of 410.58 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 172660594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).