methyl 1-[[1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylate

C35H33N5O3 — CID 90414929

About methyl 1-[[1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylate

methyl 1-[[1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylate (PubChem CID 90414929) has the molecular formula C35H33N5O3 and a molecular weight of 571.68 g/mol. Its IUPAC name is methyl 1-[[1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylate
• PubChem CID: 90414929
• Molecular Formula: C35H33N5O3
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.26
• IUPAC Name: methyl 1-[[1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylate
• SMILES: COC(=O)C1(Cc2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2cccc(-c3ccn[nH]3)c2)CCCC1
• InChI: InChI=1S/C35H33N5O3/c1-42-34(41)35(16-4-5-17-35)21-33-38-31-20-28(43-23-27-12-11-25-8-2-3-10-29(25)37-27)13-14-32(31)40(33)22-24-7-6-9-26(19-24)30-15-18-36-39-30/h2-3,6-15,18-20H,4-5,16-17,21-23H2,1H3,(H,36,39)
• InChIKey: RKCCACAQGGLVIW-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylate?

The IUPAC name of methyl 1-[[1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylate (CID 90414929) is methyl 1-[[1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylate.

What is the SMILES notation for methyl 1-[[1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylate?

The canonical SMILES for methyl 1-[[1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylate is COC(=O)C1(Cc2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2cccc(-c3ccn[nH]3)c2)CCCC1.

What is the InChIKey of methyl 1-[[1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylate?

The InChIKey is RKCCACAQGGLVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O3/c1-42-34(41)35(16-4-5-17-35)21-33-38-31-20-28(43-23-27-12-11-25-8-2-3-10-29(25)37-27)13-14-32(31)40(33)22-24-7-6-9-26(19-24)30-15-18-36-39-30/h2-3,6-15,18-20H,4-5,16-17,21-23H2,1H3,(H,36,39).

What are the key properties of methyl 1-[[1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylate?

methyl 1-[[1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylate has a molecular weight of 571.68 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 90414929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).