1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone

C23H32N4O3 — CID 172663596

IUPAC1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone
SMILESCc1cccc2[nH]c(COCC(=O)N3C[C@H]4C[C@@H](N5CCCC5)[C@H](O)C[C@H]4C3)nc12
InChIInChI=1S/C23H32N4O3/c1-15-5-4-6-18-23(15)25-21(24-18)13-30-14-22(29)27-11-16-9-19(26-7-2-3-8-26)20(28)10-17(16)12-27/h4-6,16-17,19-20,28H,2-3,7-14H2,1H3,(H,24,25)/t16-,17+,19-,20-/m1/s1
InChIKeyZTYGDDHKJFTKEC-PIKOESSRSA-N
MW412.53 g/mol
LogP2.08
Rot. Bonds5

About 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone (PubChem CID 172663596) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone.

Molecular Properties

Compound Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone
PubChem CID172663596
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone
SMILESCc1cccc2[nH]c(COCC(=O)N3C[C@H]4C[C@@H](N5CCCC5)[C@H](O)C[C@H]4C3)nc12
InChIInChI=1S/C23H32N4O3/c1-15-5-4-6-18-23(15)25-21(24-18)13-30-14-22(29)27-11-16-9-19(26-7-2-3-8-26)20(28)10-17(16)12-27/h4-6,16-17,19-20,28H,2-3,7-14H2,1H3,(H,24,25)/t16-,17+,19-,20-/m1/s1
InChIKeyZTYGDDHKJFTKEC-PIKOESSRSA-N
XLogP2.08
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone 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

(2S)-N,N-dimethyl-1-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxamide
CID 95199283
(2R)-N,N-dimethyl-1-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxamide
CID 95199282
1-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone
CID 157011409
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2,3-dimethylphenoxy)ethanone;formic acid
CID 172913347
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetamide
CID 99992998
3-(4-methyl-1H-benzimidazol-2-yl)-1-(2-methylpyrrolidin-1-yl)propan-1-one
CID 166227033
1-[3-(4-methyl-1H-benzimidazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356105
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone;formic acid
CID 172912125
(2R,6S)-14-hydroxy-4-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155919213
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 119632771
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 119485259
N-[(1S)-1-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetamide
CID 164639781

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone?
The IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone (CID 172663596) is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone.
What is the SMILES notation for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone?
The canonical SMILES for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone is Cc1cccc2[nH]c(COCC(=O)N3C[C@H]4C[C@@H](N5CCCC5)[C@H](O)C[C@H]4C3)nc12.
What is the InChIKey of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone?
The InChIKey is ZTYGDDHKJFTKEC-PIKOESSRSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-15-5-4-6-18-23(15)25-21(24-18)13-30-14-22(29)27-11-16-9-19(26-7-2-3-8-26)20(28)10-17(16)12-27/h4-6,16-17,19-20,28H,2-3,7-14H2,1H3,(H,24,25)/t16-,17+,19-,20-/m1/s1.
What are the key properties of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone?
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone has a molecular weight of 412.53 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone is sourced from PubChem (CID 172663596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).