2-[4-[4-[2-[(2-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid

C30H31N3O3 — CID 71695926

IUPAC2-[4-[4-[2-[(2-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESCc1ccccc1CNC(=O)c1cn2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc2n1
InChIInChI=1S/C30H31N3O3/c1-20-4-2-3-5-25(20)17-31-30(36)27-19-33-18-26(14-15-28(33)32-27)24-12-10-23(11-13-24)22-8-6-21(7-9-22)16-29(34)35/h2-5,10-15,18-19,21-22H,6-9,16-17H2,1H3,(H,31,36)(H,34,35)
InChIKeyOIIGZNDWRVVHJD-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.99
Rot. Bonds7

About 2-[4-[4-[2-[(2-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[2-[(2-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71695926) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[4-[4-[2-[(2-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[(2-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71695926
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name2-[4-[4-[2-[(2-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESCc1ccccc1CNC(=O)c1cn2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc2n1
InChIInChI=1S/C30H31N3O3/c1-20-4-2-3-5-25(20)17-31-30(36)27-19-33-18-26(14-15-28(33)32-27)24-12-10-23(11-13-24)22-8-6-21(7-9-22)16-29(34)35/h2-5,10-15,18-19,21-22H,6-9,16-17H2,1H3,(H,31,36)(H,34,35)
InChIKeyOIIGZNDWRVVHJD-UHFFFAOYSA-N
XLogP5.99
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[(2-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-[(2-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (CID 71695926) is 2-[4-[4-[2-[(2-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-[(2-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-[(2-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is Cc1ccccc1CNC(=O)c1cn2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc2n1.
What is the InChIKey of 2-[4-[4-[2-[(2-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is OIIGZNDWRVVHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-20-4-2-3-5-25(20)17-31-30(36)27-19-33-18-26(14-15-28(33)32-27)24-12-10-23(11-13-24)22-8-6-21(7-9-22)16-29(34)35/h2-5,10-15,18-19,21-22H,6-9,16-17H2,1H3,(H,31,36)(H,34,35).
What are the key properties of 2-[4-[4-[2-[(2-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[2-[(2-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 481.60 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[(2-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71695926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).