carbon dioxide;1-phenylethyl N-[3-methyl-5-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)phenyl]-1,2-oxazol-4-yl]carbamate

C29H25N3O6 — CID 158665740

IUPACcarbon dioxide;1-phenylethyl N-[3-methyl-5-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(-c3ccc4c(c3)CC(=O)NC4)cc2)c1NC(=O)OC(C)c1ccccc1.O=C=O
InChIInChI=1S/C28H25N3O4.CO2/c1-17-26(30-28(33)34-18(2)19-6-4-3-5-7-19)27(35-31-17)21-10-8-20(9-11-21)22-12-13-23-16-29-25(32)15-24(23)14-22;2-1-3/h3-14,18H,15-16H2,1-2H3,(H,29,32)(H,30,33);
InChIKeyIDIFWBCDRRSLGE-UHFFFAOYSA-N
MW511.53 g/mol
LogP5.22
Rot. Bonds5

About carbon dioxide;1-phenylethyl N-[3-methyl-5-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)phenyl]-1,2-oxazol-4-yl]carbamate

carbon dioxide;1-phenylethyl N-[3-methyl-5-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)phenyl]-1,2-oxazol-4-yl]carbamate (PubChem CID 158665740) has the molecular formula C29H25N3O6 and a molecular weight of 511.53 g/mol. Its IUPAC name is carbon dioxide;1-phenylethyl N-[3-methyl-5-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)phenyl]-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Namecarbon dioxide;1-phenylethyl N-[3-methyl-5-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)phenyl]-1,2-oxazol-4-yl]carbamate
PubChem CID158665740
Molecular FormulaC29H25N3O6
Molecular Weight511.53 g/mol
Exact Mass511.17
IUPAC Namecarbon dioxide;1-phenylethyl N-[3-methyl-5-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(-c3ccc4c(c3)CC(=O)NC4)cc2)c1NC(=O)OC(C)c1ccccc1.O=C=O
InChIInChI=1S/C28H25N3O4.CO2/c1-17-26(30-28(33)34-18(2)19-6-4-3-5-7-19)27(35-31-17)21-10-8-20(9-11-21)22-12-13-23-16-29-25(32)15-24(23)14-22;2-1-3/h3-14,18H,15-16H2,1-2H3,(H,29,32)(H,30,33);
InChIKeyIDIFWBCDRRSLGE-UHFFFAOYSA-N
XLogP5.22
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-phenylethyl N-[5-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 159784936
4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67352405
1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 166119000
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
carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 162115929
2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46238997
1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 90769298
[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate
CID 89449026
1-phenylethyl N-[3-methyl-5-(3-methylphenyl)-1,2-oxazol-4-yl]carbamate
CID 22279648
3,3-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid
CID 90298823
1-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 90298890

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-phenylethyl N-[3-methyl-5-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)phenyl]-1,2-oxazol-4-yl]carbamate?
The IUPAC name of carbon dioxide;1-phenylethyl N-[3-methyl-5-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)phenyl]-1,2-oxazol-4-yl]carbamate (CID 158665740) is carbon dioxide;1-phenylethyl N-[3-methyl-5-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)phenyl]-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for carbon dioxide;1-phenylethyl N-[3-methyl-5-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)phenyl]-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for carbon dioxide;1-phenylethyl N-[3-methyl-5-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)phenyl]-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2ccc(-c3ccc4c(c3)CC(=O)NC4)cc2)c1NC(=O)OC(C)c1ccccc1.O=C=O.
What is the InChIKey of carbon dioxide;1-phenylethyl N-[3-methyl-5-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)phenyl]-1,2-oxazol-4-yl]carbamate?
The InChIKey is IDIFWBCDRRSLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4.CO2/c1-17-26(30-28(33)34-18(2)19-6-4-3-5-7-19)27(35-31-17)21-10-8-20(9-11-21)22-12-13-23-16-29-25(32)15-24(23)14-22;2-1-3/h3-14,18H,15-16H2,1-2H3,(H,29,32)(H,30,33);.
What are the key properties of carbon dioxide;1-phenylethyl N-[3-methyl-5-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)phenyl]-1,2-oxazol-4-yl]carbamate?
carbon dioxide;1-phenylethyl N-[3-methyl-5-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)phenyl]-1,2-oxazol-4-yl]carbamate has a molecular weight of 511.53 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-phenylethyl N-[3-methyl-5-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)phenyl]-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 158665740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).