cis-(1R,3S)-3-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

C35H31N5O4 — CID 86281129

IUPACcis-(1R,3S)-3-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1ncc(-c2cccc(Cn3c([C@H]4[C@@H](C(=O)O)C4(C)C)nc4cc(OCc5ccc6ccccc6n5)ccc43)c2)cn1
InChIInChI=1S/C35H31N5O4/c1-35(2)30(31(35)33(41)42)32-39-28-16-26(44-20-25-12-11-22-8-4-5-10-27(22)38-25)13-14-29(28)40(32)19-21-7-6-9-23(15-21)24-17-36-34(43-3)37-18-24/h4-18,30-31H,19-20H2,1-3H3,(H,41,42)/t30-,31+/m1/s1
InChIKeyDVKABHRMWXJKAO-JSOSNVBQSA-N
MW585.66 g/mol
LogP6.50
Rot. Bonds9

About cis-(1R,3S)-3-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 86281129) has the molecular formula C35H31N5O4 and a molecular weight of 585.66 g/mol. Its IUPAC name is cis-(1R,3S)-3-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID86281129
Molecular FormulaC35H31N5O4
Molecular Weight585.66 g/mol
Exact Mass585.24
IUPAC Namecis-(1R,3S)-3-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1ncc(-c2cccc(Cn3c([C@H]4[C@@H](C(=O)O)C4(C)C)nc4cc(OCc5ccc6ccccc6n5)ccc43)c2)cn1
InChIInChI=1S/C35H31N5O4/c1-35(2)30(31(35)33(41)42)32-39-28-16-26(44-20-25-12-11-22-8-4-5-10-27(22)38-25)13-14-29(28)40(32)19-21-7-6-9-23(15-21)24-17-36-34(43-3)37-18-24/h4-18,30-31H,19-20H2,1-3H3,(H,41,42)/t30-,31+/m1/s1
InChIKeyDVKABHRMWXJKAO-JSOSNVBQSA-N
XLogP6.50
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze cis-(1R,3S)-3-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid 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 cis-(1R,3S)-3-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 86281129) is cis-(1R,3S)-3-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is COc1ncc(-c2cccc(Cn3c([C@H]4[C@@H](C(=O)O)C4(C)C)nc4cc(OCc5ccc6ccccc6n5)ccc43)c2)cn1.
What is the InChIKey of cis-(1R,3S)-3-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is DVKABHRMWXJKAO-JSOSNVBQSA-N. The full InChI is InChI=1S/C35H31N5O4/c1-35(2)30(31(35)33(41)42)32-39-28-16-26(44-20-25-12-11-22-8-4-5-10-27(22)38-25)13-14-29(28)40(32)19-21-7-6-9-23(15-21)24-17-36-34(43-3)37-18-24/h4-18,30-31H,19-20H2,1-3H3,(H,41,42)/t30-,31+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 585.66 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 86281129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).