2-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3H-imidazo[4,5-c]pyridin-4-yl]phenyl]acetic acid

C27H23N5O5 — CID 71265835

IUPAC2-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3H-imidazo[4,5-c]pyridin-4-yl]phenyl]acetic acid
SMILESCc1noc(-c2cnc(-c3ccc(CC(=O)O)cc3)c3[nH]cnc23)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C27H23N5O5/c1-15-22(31-27(35)36-16(2)18-6-4-3-5-7-18)26(37-32-15)20-13-28-23(25-24(20)29-14-30-25)19-10-8-17(9-11-19)12-21(33)34/h3-11,13-14,16H,12H2,1-2H3,(H,29,30)(H,31,35)(H,33,34)
InChIKeyJKIHIMVQXHMQTC-UHFFFAOYSA-N
MW497.51 g/mol
LogP5.53
Rot. Bonds7

About 2-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3H-imidazo[4,5-c]pyridin-4-yl]phenyl]acetic acid

2-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3H-imidazo[4,5-c]pyridin-4-yl]phenyl]acetic acid (PubChem CID 71265835) has the molecular formula C27H23N5O5 and a molecular weight of 497.51 g/mol. Its IUPAC name is 2-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3H-imidazo[4,5-c]pyridin-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3H-imidazo[4,5-c]pyridin-4-yl]phenyl]acetic acid
PubChem CID71265835
Molecular FormulaC27H23N5O5
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC Name2-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3H-imidazo[4,5-c]pyridin-4-yl]phenyl]acetic acid
SMILESCc1noc(-c2cnc(-c3ccc(CC(=O)O)cc3)c3[nH]cnc23)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C27H23N5O5/c1-15-22(31-27(35)36-16(2)18-6-4-3-5-7-18)26(37-32-15)20-13-28-23(25-24(20)29-14-30-25)19-10-8-17(9-11-19)12-21(33)34/h3-11,13-14,16H,12H2,1-2H3,(H,29,30)(H,31,35)(H,33,34)
InChIKeyJKIHIMVQXHMQTC-UHFFFAOYSA-N
XLogP5.53
TPSA143.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46238997
2-[4-[8-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroquinolin-5-yl]phenyl]acetic acid
CID 71266608
2-[4-[4-[3-methyl-4-[[(1R)-1-(2-methylphenyl)ethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46239000
2-aminoethyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 70651118
1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 90769298
(2S)-2,6-diaminohexanoic acid;2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 56592849
2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]acetic acid
CID 71265838
[(1R)-1-phenylethyl] N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 88993053
4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67352405
4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
CID 90427679
1-phenylethyl N-[5-(4-aminophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123814852
1-phenylethyl N-[3-methyl-5-(3-methylphenyl)-1,2-oxazol-4-yl]carbamate
CID 22279648

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3H-imidazo[4,5-c]pyridin-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3H-imidazo[4,5-c]pyridin-4-yl]phenyl]acetic acid (CID 71265835) is 2-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3H-imidazo[4,5-c]pyridin-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3H-imidazo[4,5-c]pyridin-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3H-imidazo[4,5-c]pyridin-4-yl]phenyl]acetic acid is Cc1noc(-c2cnc(-c3ccc(CC(=O)O)cc3)c3[nH]cnc23)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 2-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3H-imidazo[4,5-c]pyridin-4-yl]phenyl]acetic acid?
The InChIKey is JKIHIMVQXHMQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5/c1-15-22(31-27(35)36-16(2)18-6-4-3-5-7-18)26(37-32-15)20-13-28-23(25-24(20)29-14-30-25)19-10-8-17(9-11-19)12-21(33)34/h3-11,13-14,16H,12H2,1-2H3,(H,29,30)(H,31,35)(H,33,34).
What are the key properties of 2-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3H-imidazo[4,5-c]pyridin-4-yl]phenyl]acetic acid?
2-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3H-imidazo[4,5-c]pyridin-4-yl]phenyl]acetic acid has a molecular weight of 497.51 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3H-imidazo[4,5-c]pyridin-4-yl]phenyl]acetic acid is sourced from PubChem (CID 71265835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).