1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-cyclopropylbenzimidazol-1-yl)ethanone

C20H25N3O3 — CID 154811689

IUPAC1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-cyclopropylbenzimidazol-1-yl)ethanone
SMILESO=C(Cn1c(C2CC2)nc2ccccc21)N1C[C@@H]2CCOC[C@]2(CO)C1
InChIInChI=1S/C20H25N3O3/c24-12-20-11-22(9-15(20)7-8-26-13-20)18(25)10-23-17-4-2-1-3-16(17)21-19(23)14-5-6-14/h1-4,14-15,24H,5-13H2/t15-,20+/m0/s1
InChIKeyXBCKCUOWGRUQDA-MGPUTAFESA-N
MW355.44 g/mol
LogP1.77
Rot. Bonds4

About 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-cyclopropylbenzimidazol-1-yl)ethanone

1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-cyclopropylbenzimidazol-1-yl)ethanone (PubChem CID 154811689) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-cyclopropylbenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-cyclopropylbenzimidazol-1-yl)ethanone
PubChem CID154811689
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-cyclopropylbenzimidazol-1-yl)ethanone
SMILESO=C(Cn1c(C2CC2)nc2ccccc21)N1C[C@@H]2CCOC[C@]2(CO)C1
InChIInChI=1S/C20H25N3O3/c24-12-20-11-22(9-15(20)7-8-26-13-20)18(25)10-23-17-4-2-1-3-16(17)21-19(23)14-5-6-14/h1-4,14-15,24H,5-13H2/t15-,20+/m0/s1
InChIKeyXBCKCUOWGRUQDA-MGPUTAFESA-N
XLogP1.77
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-cyclopropylbenzimidazol-1-yl)ethanone with MolForge

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Related Compounds

2-(2-cyclopropylbenzimidazol-1-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 135109285
1-(azepan-1-yl)-2-(2-cyclohexylbenzimidazol-1-yl)ethanone
CID 16996658
2-(2-cyclohexylbenzimidazol-1-yl)-1-piperidin-1-ylethanone
CID 16996660
3-(2-cyclopropylbenzimidazol-1-yl)propanoic acid
CID 28752852
(3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide
CID 154811787
1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 72910691
1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 154812092
2-(2-cyclopropylbenzimidazol-1-yl)-1-[(3R)-3-ethoxypiperidin-1-yl]ethanone
CID 95283403
4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005823
2-(2-cyclopropylbenzimidazol-1-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone
CID 135104687
2-(2-cyclopropylbenzimidazol-1-yl)-1-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone
CID 74231557
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone
CID 154811874

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-cyclopropylbenzimidazol-1-yl)ethanone?
The IUPAC name of 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-cyclopropylbenzimidazol-1-yl)ethanone (CID 154811689) is 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-cyclopropylbenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-cyclopropylbenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-cyclopropylbenzimidazol-1-yl)ethanone is O=C(Cn1c(C2CC2)nc2ccccc21)N1C[C@@H]2CCOC[C@]2(CO)C1.
What is the InChIKey of 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-cyclopropylbenzimidazol-1-yl)ethanone?
The InChIKey is XBCKCUOWGRUQDA-MGPUTAFESA-N. The full InChI is InChI=1S/C20H25N3O3/c24-12-20-11-22(9-15(20)7-8-26-13-20)18(25)10-23-17-4-2-1-3-16(17)21-19(23)14-5-6-14/h1-4,14-15,24H,5-13H2/t15-,20+/m0/s1.
What are the key properties of 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-cyclopropylbenzimidazol-1-yl)ethanone?
1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-cyclopropylbenzimidazol-1-yl)ethanone has a molecular weight of 355.44 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-cyclopropylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 154811689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).