1-[(3aS,6aS)-2-(1H-benzimidazol-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one

C23H27N5O2 — CID 170502505

IUPAC1-[(3aS,6aS)-2-(1H-benzimidazol-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)N1C[C@@H]2CN(Cc3nc4ccccc4[nH]3)C[C@]2(CO)C1
InChIInChI=1S/C23H27N5O2/c29-16-23-14-27(13-21-25-19-5-1-2-6-20(19)26-21)11-18(23)12-28(15-23)22(30)8-7-17-4-3-9-24-10-17/h1-6,9-10,18,29H,7-8,11-16H2,(H,25,26)/t18-,23+/m0/s1
InChIKeyICTHOSLBOQJESU-FDDCHVKYSA-N
MW405.50 g/mol
LogP1.84
Rot. Bonds6

About 1-[(3aS,6aS)-2-(1H-benzimidazol-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one

1-[(3aS,6aS)-2-(1H-benzimidazol-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 170502505) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[(3aS,6aS)-2-(1H-benzimidazol-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-2-(1H-benzimidazol-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID170502505
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name1-[(3aS,6aS)-2-(1H-benzimidazol-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)N1C[C@@H]2CN(Cc3nc4ccccc4[nH]3)C[C@]2(CO)C1
InChIInChI=1S/C23H27N5O2/c29-16-23-14-27(13-21-25-19-5-1-2-6-20(19)26-21)11-18(23)12-28(15-23)22(30)8-7-17-4-3-9-24-10-17/h1-6,9-10,18,29H,7-8,11-16H2,(H,25,26)/t18-,23+/m0/s1
InChIKeyICTHOSLBOQJESU-FDDCHVKYSA-N
XLogP1.84
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,6aS)-2-(1H-benzimidazol-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one with MolForge

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Related Compounds

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3-(1H-benzimidazol-2-yl)-1-(4-benzylpiperazin-1-yl)propan-1-one
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CID 45199332
3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 134700026
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CID 135108100
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CID 56897750
1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one
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[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
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[4-(1H-benzimidazol-2-ylmethyl)-6,6-dimethylmorpholin-2-yl]methanol
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1-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one
CID 97402113

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-2-(1H-benzimidazol-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[(3aS,6aS)-2-(1H-benzimidazol-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one (CID 170502505) is 1-[(3aS,6aS)-2-(1H-benzimidazol-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-2-(1H-benzimidazol-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-2-(1H-benzimidazol-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one is O=C(CCc1cccnc1)N1C[C@@H]2CN(Cc3nc4ccccc4[nH]3)C[C@]2(CO)C1.
What is the InChIKey of 1-[(3aS,6aS)-2-(1H-benzimidazol-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is ICTHOSLBOQJESU-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H27N5O2/c29-16-23-14-27(13-21-25-19-5-1-2-6-20(19)26-21)11-18(23)12-28(15-23)22(30)8-7-17-4-3-9-24-10-17/h1-6,9-10,18,29H,7-8,11-16H2,(H,25,26)/t18-,23+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-2-(1H-benzimidazol-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one?
1-[(3aS,6aS)-2-(1H-benzimidazol-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 405.50 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-2-(1H-benzimidazol-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 170502505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).