carbon dioxide;1-phenylethyl N-[5-[2-[6-(cyclopropylamino)naphthalen-2-yl]ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate

C29H25N3O5 — CID 161397339

IUPACcarbon dioxide;1-phenylethyl N-[5-[2-[6-(cyclopropylamino)naphthalen-2-yl]ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(C#Cc2ccc3cc(NC4CC4)ccc3c2)c1NC(=O)OC(C)c1ccccc1.O=C=O
InChIInChI=1S/C28H25N3O3.CO2/c1-18-27(30-28(32)33-19(2)21-6-4-3-5-7-21)26(34-31-18)15-9-20-8-10-23-17-25(29-24-13-14-24)12-11-22(23)16-20;2-1-3/h3-8,10-12,16-17,19,24,29H,13-14H2,1-2H3,(H,30,32);
InChIKeyVTTVNXHBBFJGMY-UHFFFAOYSA-N
MW495.54 g/mol
LogP5.84
Rot. Bonds5

About carbon dioxide;1-phenylethyl N-[5-[2-[6-(cyclopropylamino)naphthalen-2-yl]ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate

carbon dioxide;1-phenylethyl N-[5-[2-[6-(cyclopropylamino)naphthalen-2-yl]ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 161397339) has the molecular formula C29H25N3O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is carbon dioxide;1-phenylethyl N-[5-[2-[6-(cyclopropylamino)naphthalen-2-yl]ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Namecarbon dioxide;1-phenylethyl N-[5-[2-[6-(cyclopropylamino)naphthalen-2-yl]ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID161397339
Molecular FormulaC29H25N3O5
Molecular Weight495.54 g/mol
Exact Mass495.18
IUPAC Namecarbon dioxide;1-phenylethyl N-[5-[2-[6-(cyclopropylamino)naphthalen-2-yl]ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(C#Cc2ccc3cc(NC4CC4)ccc3c2)c1NC(=O)OC(C)c1ccccc1.O=C=O
InChIInChI=1S/C28H25N3O3.CO2/c1-18-27(30-28(32)33-19(2)21-6-4-3-5-7-21)26(34-31-18)15-9-20-8-10-23-17-25(29-24-13-14-24)12-11-22(23)16-20;2-1-3/h3-8,10-12,16-17,19,24,29H,13-14H2,1-2H3,(H,30,32);
InChIKeyVTTVNXHBBFJGMY-UHFFFAOYSA-N
XLogP5.84
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266417
methyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate
CID 71266249
methyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate
CID 90299139
1-phenylethyl N-[5-[6-(2-cyclopropylethynyl)-1H-indol-2-yl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 136980206
carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 162115929
carbon dioxide;1-phenylethyl N-[5-(6-ethynyl-1H-indol-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 161204810
1-[2-[2-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
CID 89448402
[(1R)-1-phenylethyl] N-[3-methyl-5-[2-[6-(2-oxoethyl)naphthalen-2-yl]ethynyl]-1,2-thiazol-4-yl]carbamate
CID 89448907
1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
CID 71266860
1-phenylethyl N-[3-methyl-5-(3-methylphenyl)-1,2-oxazol-4-yl]carbamate
CID 22279648
1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithiatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 144533755
[(1R)-1-phenylethyl] N-[5-(7-cyclopropyl-9,10-dihydrophenanthren-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 89449272

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-phenylethyl N-[5-[2-[6-(cyclopropylamino)naphthalen-2-yl]ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of carbon dioxide;1-phenylethyl N-[5-[2-[6-(cyclopropylamino)naphthalen-2-yl]ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate (CID 161397339) is carbon dioxide;1-phenylethyl N-[5-[2-[6-(cyclopropylamino)naphthalen-2-yl]ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for carbon dioxide;1-phenylethyl N-[5-[2-[6-(cyclopropylamino)naphthalen-2-yl]ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for carbon dioxide;1-phenylethyl N-[5-[2-[6-(cyclopropylamino)naphthalen-2-yl]ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate is Cc1noc(C#Cc2ccc3cc(NC4CC4)ccc3c2)c1NC(=O)OC(C)c1ccccc1.O=C=O.
What is the InChIKey of carbon dioxide;1-phenylethyl N-[5-[2-[6-(cyclopropylamino)naphthalen-2-yl]ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is VTTVNXHBBFJGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3.CO2/c1-18-27(30-28(32)33-19(2)21-6-4-3-5-7-21)26(34-31-18)15-9-20-8-10-23-17-25(29-24-13-14-24)12-11-22(23)16-20;2-1-3/h3-8,10-12,16-17,19,24,29H,13-14H2,1-2H3,(H,30,32);.
What are the key properties of carbon dioxide;1-phenylethyl N-[5-[2-[6-(cyclopropylamino)naphthalen-2-yl]ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
carbon dioxide;1-phenylethyl N-[5-[2-[6-(cyclopropylamino)naphthalen-2-yl]ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 495.54 g/mol, XLogP of 5.84, 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-[5-[2-[6-(cyclopropylamino)naphthalen-2-yl]ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 161397339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).