[2-(cyclopropylmethylamino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1H-quinolin-5-yl)phenyl] cyanate;ethane

C27H28N4O3 — CID 144744240

IUPAC[2-(cyclopropylmethylamino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1H-quinolin-5-yl)phenyl] cyanate;ethane
SMILESCC.Cc1noc(C)c1-c1cc(NCC2CC2)c(OC#N)c(-c2cccc3[nH]c(=O)ccc23)c1
InChIInChI=1S/C25H22N4O3.C2H6/c1-14-24(15(2)32-29-14)17-10-20(18-4-3-5-21-19(18)8-9-23(30)28-21)25(31-13-26)22(11-17)27-12-16-6-7-16;1-2/h3-5,8-11,16,27H,6-7,12H2,1-2H3,(H,28,30);1-2H3
InChIKeyQGQUTYAEQOHNMH-UHFFFAOYSA-N
MW456.55 g/mol
LogP6.17
Rot. Bonds6

About [2-(cyclopropylmethylamino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1H-quinolin-5-yl)phenyl] cyanate;ethane

[2-(cyclopropylmethylamino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1H-quinolin-5-yl)phenyl] cyanate;ethane (PubChem CID 144744240) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is [2-(cyclopropylmethylamino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1H-quinolin-5-yl)phenyl] cyanate;ethane.

Molecular Properties

Compound Name[2-(cyclopropylmethylamino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1H-quinolin-5-yl)phenyl] cyanate;ethane
PubChem CID144744240
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name[2-(cyclopropylmethylamino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1H-quinolin-5-yl)phenyl] cyanate;ethane
SMILESCC.Cc1noc(C)c1-c1cc(NCC2CC2)c(OC#N)c(-c2cccc3[nH]c(=O)ccc23)c1
InChIInChI=1S/C25H22N4O3.C2H6/c1-14-24(15(2)32-29-14)17-10-20(18-4-3-5-21-19(18)8-9-23(30)28-21)25(31-13-26)22(11-17)27-12-16-6-7-16;1-2/h3-5,8-11,16,27H,6-7,12H2,1-2H3,(H,28,30);1-2H3
InChIKeyQGQUTYAEQOHNMH-UHFFFAOYSA-N
XLogP6.17
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

5-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one;5-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-4,6-dimethyl-1H-pyrimidin-2-one;5-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-1H-quinolin-2-one
CID 158763108
methyl 4-(benzylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-7-carboxylate
CID 121334128
4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-pyridin-3-yl]amino]benzonitrile
CID 121379040
2-[[(1R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-(1,3-dioxoisoindol-2-yl)ethyl]amino]acetonitrile
CID 170343884
3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)-1H-benzimidazol-4-yl]-4-methylbenzonitrile
CID 121293059
1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-2-carbonyl]piperidine-4-carbonitrile
CID 141418557
1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone
CID 122649150
tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 122642090
7-(3,5-dimethyl-1,2-oxazol-4-yl)naphthalen-1-ol
CID 155969514
4-[2-cyclopropyl-7-(3,5-dimethyl-1H-pyrazol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;N-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-amine;4-[2-cyclopropyl-7-(2-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-[2-cyclopropyl-7-(3-methyl-4-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 161413176
3-[2-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-4-methylbenzonitrile
CID 121442754
4-[5-(cyclopropylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
CID 153079461

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethylamino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1H-quinolin-5-yl)phenyl] cyanate;ethane?
The IUPAC name of [2-(cyclopropylmethylamino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1H-quinolin-5-yl)phenyl] cyanate;ethane (CID 144744240) is [2-(cyclopropylmethylamino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1H-quinolin-5-yl)phenyl] cyanate;ethane.
What is the SMILES notation for [2-(cyclopropylmethylamino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1H-quinolin-5-yl)phenyl] cyanate;ethane?
The canonical SMILES for [2-(cyclopropylmethylamino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1H-quinolin-5-yl)phenyl] cyanate;ethane is CC.Cc1noc(C)c1-c1cc(NCC2CC2)c(OC#N)c(-c2cccc3[nH]c(=O)ccc23)c1.
What is the InChIKey of [2-(cyclopropylmethylamino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1H-quinolin-5-yl)phenyl] cyanate;ethane?
The InChIKey is QGQUTYAEQOHNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3.C2H6/c1-14-24(15(2)32-29-14)17-10-20(18-4-3-5-21-19(18)8-9-23(30)28-21)25(31-13-26)22(11-17)27-12-16-6-7-16;1-2/h3-5,8-11,16,27H,6-7,12H2,1-2H3,(H,28,30);1-2H3.
What are the key properties of [2-(cyclopropylmethylamino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1H-quinolin-5-yl)phenyl] cyanate;ethane?
[2-(cyclopropylmethylamino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1H-quinolin-5-yl)phenyl] cyanate;ethane has a molecular weight of 456.55 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylmethylamino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(2-oxo-1H-quinolin-5-yl)phenyl] cyanate;ethane is sourced from PubChem (CID 144744240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).