1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one

C19H27N3O2 — CID 70726711

IUPAC1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
SMILESCc1nc2ccccc2n1CCC(=O)N1C[C@@H](C)[C@](O)(C(C)C)C1
InChIInChI=1S/C19H27N3O2/c1-13(2)19(24)12-21(11-14(19)3)18(23)9-10-22-15(4)20-16-7-5-6-8-17(16)22/h5-8,13-14,24H,9-12H2,1-4H3/t14-,19-/m1/s1
InChIKeyBSGSKVDIWJUBFY-AUUYWEPGSA-N
MW329.44 g/mol
LogP2.60
Rot. Bonds4

About 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one

1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one (PubChem CID 70726711) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
PubChem CID70726711
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
SMILESCc1nc2ccccc2n1CCC(=O)N1C[C@@H](C)[C@](O)(C(C)C)C1
InChIInChI=1S/C19H27N3O2/c1-13(2)19(24)12-21(11-14(19)3)18(23)9-10-22-15(4)20-16-7-5-6-8-17(16)22/h5-8,13-14,24H,9-12H2,1-4H3/t14-,19-/m1/s1
InChIKeyBSGSKVDIWJUBFY-AUUYWEPGSA-N
XLogP2.60
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
CID 56907377
(2S)-4-(2-methylbenzimidazol-1-yl)butan-2-ol
CID 139248448
7-[(3R,4R)-3-hydroxy-3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]piperidin-4-yl]-1,3-dimethylpurine-2,6-dione
CID 110163470
3-(benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
CID 133124667
3-(2-methylbenzimidazol-1-yl)propanehydrazide
CID 4738084
(2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 78968968
7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione
CID 155989804
1-[4-(2-hydroxypropyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 154740262
2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217
2-(2-methylbenzimidazol-1-yl)ethanol
CID 761926
(3aS,6aR)-2-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683459
3-(2-methylbenzimidazol-1-yl)-1-(2-pyridin-2-ylpyrrolidin-1-yl)propan-1-one
CID 70770316

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one (CID 70726711) is 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one is Cc1nc2ccccc2n1CCC(=O)N1C[C@@H](C)[C@](O)(C(C)C)C1.
What is the InChIKey of 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one?
The InChIKey is BSGSKVDIWJUBFY-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-13(2)19(24)12-21(11-14(19)3)18(23)9-10-22-15(4)20-16-7-5-6-8-17(16)22/h5-8,13-14,24H,9-12H2,1-4H3/t14-,19-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one?
1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one has a molecular weight of 329.44 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one is sourced from PubChem (CID 70726711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).