[(1R,2R)-2-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propyl] acetate

C28H35N3O7 — CID 12915878

IUPAC[(1R,2R)-2-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propyl] acetate
SMILESCOc1cc([C@@H](OC(C)=O)[C@@H](C)N2CCC(n3c(=O)n(C(C)=O)c4ccccc43)CC2)cc(OC)c1OC
InChIInChI=1S/C28H35N3O7/c1-17(26(38-19(3)33)20-15-24(35-4)27(37-6)25(16-20)36-5)29-13-11-21(12-14-29)31-23-10-8-7-9-22(23)30(18(2)32)28(31)34/h7-10,15-17,21,26H,11-14H2,1-6H3/t17-,26+/m1/s1
InChIKeyACAYSOGCNXYIEP-QUGAMOGWSA-N
MW525.60 g/mol
LogP3.82
Rot. Bonds8

About [(1R,2R)-2-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propyl] acetate

[(1R,2R)-2-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propyl] acetate (PubChem CID 12915878) has the molecular formula C28H35N3O7 and a molecular weight of 525.60 g/mol. Its IUPAC name is [(1R,2R)-2-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propyl] acetate.

Molecular Properties

Compound Name[(1R,2R)-2-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propyl] acetate
PubChem CID12915878
Molecular FormulaC28H35N3O7
Molecular Weight525.60 g/mol
Exact Mass525.25
IUPAC Name[(1R,2R)-2-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propyl] acetate
SMILESCOc1cc([C@@H](OC(C)=O)[C@@H](C)N2CCC(n3c(=O)n(C(C)=O)c4ccccc43)CC2)cc(OC)c1OC
InChIInChI=1S/C28H35N3O7/c1-17(26(38-19(3)33)20-15-24(35-4)27(37-6)25(16-20)36-5)29-13-11-21(12-14-29)31-23-10-8-7-9-22(23)30(18(2)32)28(31)34/h7-10,15-17,21,26H,11-14H2,1-6H3/t17-,26+/m1/s1
InChIKeyACAYSOGCNXYIEP-QUGAMOGWSA-N
XLogP3.82
TPSA101.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(1R,2R)-2-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propyl] acetate 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

1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 4309568
[2-[3-[1-[3-(5-methoxy-2-methylphenoxy)-4-methylpentyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-2-oxoethyl] acetate
CID 70137155
3-[[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]methyl]-1H-benzimidazol-2-one
CID 15585646
1-acetyl-3-[1-(4-propylcyclohexen-1-yl)piperidin-4-yl]benzimidazol-2-one
CID 10134459
[3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate
CID 25111612
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
1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 4309565
2-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanamine
CID 16642919
methyl 9-(1-acetylpiperidin-4-yl)carbazole-2-carboxylate
CID 59626440
(2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 97200415
1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4039346
1-[quinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3995629

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propyl] acetate?
The IUPAC name of [(1R,2R)-2-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propyl] acetate (CID 12915878) is [(1R,2R)-2-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propyl] acetate.
What is the SMILES notation for [(1R,2R)-2-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propyl] acetate?
The canonical SMILES for [(1R,2R)-2-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propyl] acetate is COc1cc([C@@H](OC(C)=O)[C@@H](C)N2CCC(n3c(=O)n(C(C)=O)c4ccccc43)CC2)cc(OC)c1OC.
What is the InChIKey of [(1R,2R)-2-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propyl] acetate?
The InChIKey is ACAYSOGCNXYIEP-QUGAMOGWSA-N. The full InChI is InChI=1S/C28H35N3O7/c1-17(26(38-19(3)33)20-15-24(35-4)27(37-6)25(16-20)36-5)29-13-11-21(12-14-29)31-23-10-8-7-9-22(23)30(18(2)32)28(31)34/h7-10,15-17,21,26H,11-14H2,1-6H3/t17-,26+/m1/s1.
What are the key properties of [(1R,2R)-2-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propyl] acetate?
[(1R,2R)-2-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propyl] acetate has a molecular weight of 525.60 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[4-(3-acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propyl] acetate is sourced from PubChem (CID 12915878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).