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

C24H28N4O2 — CID 172657361

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3H-benzimidazole-5-carboxamide
SMILESO=C(N[C@H]1C[C@H]2CN(CCc3ccccc3)C[C@H]2C[C@@H]1O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H28N4O2/c29-23-12-19-14-28(9-8-16-4-2-1-3-5-16)13-18(19)11-22(23)27-24(30)17-6-7-20-21(10-17)26-15-25-20/h1-7,10,15,18-19,22-23,29H,8-9,11-14H2,(H,25,26)(H,27,30)/t18-,19+,22-,23-/m0/s1
InChIKeyCIPJIUGGQPZDPZ-YDLSIGKMSA-N
MW404.51 g/mol
LogP2.61
Rot. Bonds5

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

N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 172657361) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 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]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3H-benzimidazole-5-carboxamide
PubChem CID172657361
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3H-benzimidazole-5-carboxamide
SMILESO=C(N[C@H]1C[C@H]2CN(CCc3ccccc3)C[C@H]2C[C@@H]1O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H28N4O2/c29-23-12-19-14-28(9-8-16-4-2-1-3-5-16)13-18(19)11-22(23)27-24(30)17-6-7-20-21(10-17)26-15-25-20/h1-7,10,15,18-19,22-23,29H,8-9,11-14H2,(H,25,26)(H,27,30)/t18-,19+,22-,23-/m0/s1
InChIKeyCIPJIUGGQPZDPZ-YDLSIGKMSA-N
XLogP2.61
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.61
H-Bond Donors ≤ 53
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]-3H-benzimidazole-5-carboxamide with MolForge

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Related Compounds

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
N-(1,3-dimethylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide
CID 18723319
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3H-benzimidazole-5-carboxamide
CID 111697069
N-[2-(hydroxymethyl)cyclopentyl]-3H-benzimidazole-5-carboxamide
CID 103856996
N-[1-(2-hydroxyethyl)piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 162475306
3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone
CID 110347120
N-(3-aminocyclobutyl)-3H-benzimidazole-5-carboxamide
CID 43594956
N-(3-methylcyclopentyl)-3H-benzimidazole-5-carboxamide
CID 114549479
N-cycloheptyl-3H-benzimidazole-5-carboxamide
CID 27646859
N-(3,5-dimethylcyclohexyl)-3H-benzimidazole-5-carboxamide
CID 64722974
N-(1-azabicyclo[3.2.1]octan-3-yl)-3H-benzimidazole-5-carboxamide
CID 10308194
N-[1-(propylcarbamoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 110821957

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]-3H-benzimidazole-5-carboxamide?
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]-3H-benzimidazole-5-carboxamide (CID 172657361) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3H-benzimidazole-5-carboxamide.
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]-3H-benzimidazole-5-carboxamide?
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]-3H-benzimidazole-5-carboxamide is O=C(N[C@H]1C[C@H]2CN(CCc3ccccc3)C[C@H]2C[C@@H]1O)c1ccc2nc[nH]c2c1.
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]-3H-benzimidazole-5-carboxamide?
The InChIKey is CIPJIUGGQPZDPZ-YDLSIGKMSA-N. The full InChI is InChI=1S/C24H28N4O2/c29-23-12-19-14-28(9-8-16-4-2-1-3-5-16)13-18(19)11-22(23)27-24(30)17-6-7-20-21(10-17)26-15-25-20/h1-7,10,15,18-19,22-23,29H,8-9,11-14H2,(H,25,26)(H,27,30)/t18-,19+,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]-3H-benzimidazole-5-carboxamide?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 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]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 172657361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).