2-[[(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazin-2-yl]methoxy]acetic acid

C35H35N5O5 — CID 44562306

IUPAC2-[[(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazin-2-yl]methoxy]acetic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@@H]3COCC(=O)O)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C35H35N5O5/c1-3-45-30-9-6-8-27(18-30)40-21-32(37-34(40)25-13-11-24(2)12-14-25)35(43)39-16-15-38(20-29(39)22-44-23-33(41)42)28-17-26-7-4-5-10-31(26)36-19-28/h4-14,17-19,21,29H,3,15-16,20,22-23H2,1-2H3,(H,41,42)/t29-/m1/s1
InChIKeyKHDLAMAZCPGXIN-GDLZYMKVSA-N
MW605.70 g/mol
LogP5.23
Rot. Bonds10

About 2-[[(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazin-2-yl]methoxy]acetic acid

2-[[(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazin-2-yl]methoxy]acetic acid (PubChem CID 44562306) has the molecular formula C35H35N5O5 and a molecular weight of 605.70 g/mol. Its IUPAC name is 2-[[(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazin-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazin-2-yl]methoxy]acetic acid
PubChem CID44562306
Molecular FormulaC35H35N5O5
Molecular Weight605.70 g/mol
Exact Mass605.26
IUPAC Name2-[[(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazin-2-yl]methoxy]acetic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@@H]3COCC(=O)O)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C35H35N5O5/c1-3-45-30-9-6-8-27(18-30)40-21-32(37-34(40)25-13-11-24(2)12-14-25)35(43)39-16-15-38(20-29(39)22-44-23-33(41)42)28-17-26-7-4-5-10-31(26)36-19-28/h4-14,17-19,21,29H,3,15-16,20,22-23H2,1-2H3,(H,41,42)/t29-/m1/s1
InChIKeyKHDLAMAZCPGXIN-GDLZYMKVSA-N
XLogP5.23
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazin-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazin-2-yl]methoxy]acetic acid (CID 44562306) is 2-[[(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazin-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazin-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazin-2-yl]methoxy]acetic acid is CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@@H]3COCC(=O)O)nc2-c2ccc(C)cc2)c1.
What is the InChIKey of 2-[[(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazin-2-yl]methoxy]acetic acid?
The InChIKey is KHDLAMAZCPGXIN-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H35N5O5/c1-3-45-30-9-6-8-27(18-30)40-21-32(37-34(40)25-13-11-24(2)12-14-25)35(43)39-16-15-38(20-29(39)22-44-23-33(41)42)28-17-26-7-4-5-10-31(26)36-19-28/h4-14,17-19,21,29H,3,15-16,20,22-23H2,1-2H3,(H,41,42)/t29-/m1/s1.
What are the key properties of 2-[[(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazin-2-yl]methoxy]acetic acid?
2-[[(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazin-2-yl]methoxy]acetic acid has a molecular weight of 605.70 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazin-2-yl]methoxy]acetic acid is sourced from PubChem (CID 44562306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).