ethyl (3R)-1-[4-[(2-benzylbenzimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate

C30H31N3O3 — CID 93301680

IUPACethyl (3R)-1-[4-[(2-benzylbenzimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cn3c(Cc4ccccc4)nc4ccccc43)cc2)C1
InChIInChI=1S/C30H31N3O3/c1-2-36-30(35)25-11-8-18-32(21-25)29(34)24-16-14-23(15-17-24)20-33-27-13-7-6-12-26(27)31-28(33)19-22-9-4-3-5-10-22/h3-7,9-10,12-17,25H,2,8,11,18-21H2,1H3/t25-/m1/s1
InChIKeyZFPHBGZDMQNIDH-RUZDIDTESA-N
MW481.60 g/mol
LogP5.09
Rot. Bonds7

About ethyl (3R)-1-[4-[(2-benzylbenzimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate

ethyl (3R)-1-[4-[(2-benzylbenzimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate (PubChem CID 93301680) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is ethyl (3R)-1-[4-[(2-benzylbenzimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-[(2-benzylbenzimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate
PubChem CID93301680
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Nameethyl (3R)-1-[4-[(2-benzylbenzimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cn3c(Cc4ccccc4)nc4ccccc43)cc2)C1
InChIInChI=1S/C30H31N3O3/c1-2-36-30(35)25-11-8-18-32(21-25)29(34)24-16-14-23(15-17-24)20-33-27-13-7-6-12-26(27)31-28(33)19-22-9-4-3-5-10-22/h3-7,9-10,12-17,25H,2,8,11,18-21H2,1H3/t25-/m1/s1
InChIKeyZFPHBGZDMQNIDH-RUZDIDTESA-N
XLogP5.09
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-[(2-benzylbenzimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-[(2-benzylbenzimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate (CID 93301680) is ethyl (3R)-1-[4-[(2-benzylbenzimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-[(2-benzylbenzimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-[(2-benzylbenzimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cn3c(Cc4ccccc4)nc4ccccc43)cc2)C1.
What is the InChIKey of ethyl (3R)-1-[4-[(2-benzylbenzimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate?
The InChIKey is ZFPHBGZDMQNIDH-RUZDIDTESA-N. The full InChI is InChI=1S/C30H31N3O3/c1-2-36-30(35)25-11-8-18-32(21-25)29(34)24-16-14-23(15-17-24)20-33-27-13-7-6-12-26(27)31-28(33)19-22-9-4-3-5-10-22/h3-7,9-10,12-17,25H,2,8,11,18-21H2,1H3/t25-/m1/s1.
What are the key properties of ethyl (3R)-1-[4-[(2-benzylbenzimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate?
ethyl (3R)-1-[4-[(2-benzylbenzimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 481.60 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[4-[(2-benzylbenzimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 93301680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).