3-[(3R,4R)-3-methyl-1-[1-oxo-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one

C25H31N3O5 — CID 70535443

IUPAC3-[(3R,4R)-3-methyl-1-[1-oxo-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1cc(C(=O)C(C)N2CC[C@@H](n3c(=O)[nH]c4ccccc43)[C@H](C)C2)cc(OC)c1OC
InChIInChI=1S/C25H31N3O5/c1-15-14-27(11-10-19(15)28-20-9-7-6-8-18(20)26-25(28)30)16(2)23(29)17-12-21(31-3)24(33-5)22(13-17)32-4/h6-9,12-13,15-16,19H,10-11,14H2,1-5H3,(H,26,30)/t15-,16?,19-/m1/s1
InChIKeyFYVNNNNUGIOHFF-XBOMOHCESA-N
MW453.54 g/mol
LogP3.51
Rot. Bonds7

About 3-[(3R,4R)-3-methyl-1-[1-oxo-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[(3R,4R)-3-methyl-1-[1-oxo-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 70535443) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[(3R,4R)-3-methyl-1-[1-oxo-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(3R,4R)-3-methyl-1-[1-oxo-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID70535443
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name3-[(3R,4R)-3-methyl-1-[1-oxo-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1cc(C(=O)C(C)N2CC[C@@H](n3c(=O)[nH]c4ccccc43)[C@H](C)C2)cc(OC)c1OC
InChIInChI=1S/C25H31N3O5/c1-15-14-27(11-10-19(15)28-20-9-7-6-8-18(20)26-25(28)30)16(2)23(29)17-12-21(31-3)24(33-5)22(13-17)32-4/h6-9,12-13,15-16,19H,10-11,14H2,1-5H3,(H,26,30)/t15-,16?,19-/m1/s1
InChIKeyFYVNNNNUGIOHFF-XBOMOHCESA-N
XLogP3.51
TPSA85.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(3R,4R)-3-methyl-1-[1-oxo-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-methyl-1-[1-oxo-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[(3R,4R)-3-methyl-1-[1-oxo-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 70535443) is 3-[(3R,4R)-3-methyl-1-[1-oxo-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(3R,4R)-3-methyl-1-[1-oxo-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(3R,4R)-3-methyl-1-[1-oxo-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1cc(C(=O)C(C)N2CC[C@@H](n3c(=O)[nH]c4ccccc43)[C@H](C)C2)cc(OC)c1OC.
What is the InChIKey of 3-[(3R,4R)-3-methyl-1-[1-oxo-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is FYVNNNNUGIOHFF-XBOMOHCESA-N. The full InChI is InChI=1S/C25H31N3O5/c1-15-14-27(11-10-19(15)28-20-9-7-6-8-18(20)26-25(28)30)16(2)23(29)17-12-21(31-3)24(33-5)22(13-17)32-4/h6-9,12-13,15-16,19H,10-11,14H2,1-5H3,(H,26,30)/t15-,16?,19-/m1/s1.
What are the key properties of 3-[(3R,4R)-3-methyl-1-[1-oxo-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[(3R,4R)-3-methyl-1-[1-oxo-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 453.54 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-methyl-1-[1-oxo-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 70535443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).