1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]cyclopropane-1-carboxylic acid

C31H29N3O5 — CID 71265832

IUPAC1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)c2c1CCNC2)c1ccccc1
InChIInChI=1S/C31H29N3O5/c1-19(20-5-3-2-4-6-20)38-30(37)34-27-18-33-39-28(27)25-12-11-23(26-17-32-16-13-24(25)26)21-7-9-22(10-8-21)31(14-15-31)29(35)36/h2-12,18-19,32H,13-17H2,1H3,(H,34,37)(H,35,36)
InChIKeyLBDWWTMOEPPJJF-UHFFFAOYSA-N
MW523.59 g/mol
LogP6.08
Rot. Bonds7

About 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71265832) has the molecular formula C31H29N3O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71265832
Molecular FormulaC31H29N3O5
Molecular Weight523.59 g/mol
Exact Mass523.21
IUPAC Name1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)c2c1CCNC2)c1ccccc1
InChIInChI=1S/C31H29N3O5/c1-19(20-5-3-2-4-6-20)38-30(37)34-27-18-33-39-28(27)25-12-11-23(26-17-32-16-13-24(25)26)21-7-9-22(10-8-21)31(14-15-31)29(35)36/h2-12,18-19,32H,13-17H2,1H3,(H,34,37)(H,35,36)
InChIKeyLBDWWTMOEPPJJF-UHFFFAOYSA-N
XLogP6.08
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266504
1-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]cyclopropane-1-carboxylic acid
CID 71265161
1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266217
3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid
CID 70819452
1-[4-[4-[3-ethyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66660644
1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid
CID 71266558
2-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroquinolin-5-yl]phenyl]acetic acid
CID 71265840
1-[4-[5-[3-[[(1R)-1-phenylethoxy]carbonylamino]-1H-pyrazol-5-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 172761694
1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydroxyphenyl]cyclohexa-1,3-dien-1-yl]cyclopropane-1-carboxylic acid
CID 137172788
1-[4-[4-[5-(1-phenylethoxycarbonylamino)furo[2,3-c]pyridazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266874
1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 118480362
1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 70856566

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]cyclopropane-1-carboxylic acid (CID 71265832) is 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)c2c1CCNC2)c1ccccc1.
What is the InChIKey of 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is LBDWWTMOEPPJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O5/c1-19(20-5-3-2-4-6-20)38-30(37)34-27-18-33-39-28(27)25-12-11-23(26-17-32-16-13-24(25)26)21-7-9-22(10-8-21)31(14-15-31)29(35)36/h2-12,18-19,32H,13-17H2,1H3,(H,34,37)(H,35,36).
What are the key properties of 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 523.59 g/mol, XLogP of 6.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).