tert-butyl N-[2-[4-(6-hydroxyquinolin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;methane;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate

C44H58N8O7 — CID 159542551

IUPACtert-butyl N-[2-[4-(6-hydroxyquinolin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;methane;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate
SMILESC.C.CC(=O)Oc1ccc2ncc(-c3cnn(CCN(C)C(=O)OC(C)(C)C)c3)cc2c1.CN(CCn1cc(-c2cnc3ccc(O)cc3c2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26N4O4.C20H24N4O3.2CH4/c1-15(27)29-19-6-7-20-16(11-19)10-17(12-23-20)18-13-24-26(14-18)9-8-25(5)21(28)30-22(2,3)4;1-20(2,3)27-19(26)23(4)7-8-24-13-16(12-22-24)15-9-14-10-17(25)5-6-18(14)21-11-15;;/h6-7,10-14H,8-9H2,1-5H3;5-6,9-13,25H,7-8H2,1-4H3;2*1H4
InChIKeyMEKAFFCRVJNJPM-UHFFFAOYSA-N
MW811.00 g/mol
LogP8.83
Rot. Bonds9

About tert-butyl N-[2-[4-(6-hydroxyquinolin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;methane;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate

tert-butyl N-[2-[4-(6-hydroxyquinolin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;methane;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate (PubChem CID 159542551) has the molecular formula C44H58N8O7 and a molecular weight of 811.00 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(6-hydroxyquinolin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;methane;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(6-hydroxyquinolin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;methane;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate
PubChem CID159542551
Molecular FormulaC44H58N8O7
Molecular Weight811.00 g/mol
Exact Mass810.44
IUPAC Nametert-butyl N-[2-[4-(6-hydroxyquinolin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;methane;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate
SMILESC.C.CC(=O)Oc1ccc2ncc(-c3cnn(CCN(C)C(=O)OC(C)(C)C)c3)cc2c1.CN(CCn1cc(-c2cnc3ccc(O)cc3c2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26N4O4.C20H24N4O3.2CH4/c1-15(27)29-19-6-7-20-16(11-19)10-17(12-23-20)18-13-24-26(14-18)9-8-25(5)21(28)30-22(2,3)4;1-20(2,3)27-19(26)23(4)7-8-24-13-16(12-22-24)15-9-14-10-17(25)5-6-18(14)21-11-15;;/h6-7,10-14H,8-9H2,1-5H3;5-6,9-13,25H,7-8H2,1-4H3;2*1H4
InChIKeyMEKAFFCRVJNJPM-UHFFFAOYSA-N
XLogP8.83
TPSA167.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.00
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[4-(6-hydroxyquinolin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;methane;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate with MolForge

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Related Compounds

(3-bromoquinolin-6-yl) acetate;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate
CID 161239091
2-[4-(6-hydroxyquinolin-3-yl)pyrazol-1-yl]ethyl-methylcarbamic acid
CID 146662197
2-[4-(6-acetyloxyquinolin-3-yl)pyrazol-1-yl]ethyl-methylazanium
CID 149193978
tert-butyl N-[2-[4-[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-fluoro-3-pyridinyl]pyrazol-1-yl]ethyl]-N-methylcarbamate
CID 175947827
tert-butyl-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]carbamic acid;tert-butyl N-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]-N-methylcarbamate
CID 175947852
tert-butyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-methylcarbamate
CID 59457747
tert-butyl N-[2-[(3,4-dimethylphenoxy)carbonyl-methylamino]ethyl]-N-methylcarbamate
CID 170355765
(6-hydroxyanthracen-2-yl) acetate
CID 58800514
tert-butyl N-[3-(2-cyanoquinolin-6-yl)oxypropyl]-N-methylcarbamate
CID 58797775
(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methanone
CID 71554991
tert-butyl N-[2-[4-(7-bromoquinoxalin-2-yl)pyrazol-1-yl]ethyl]carbamate
CID 146020705
tert-butyl N-[4-(4-quinoxalin-2-ylpyrazol-1-yl)butyl]carbamate
CID 170778380

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(6-hydroxyquinolin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;methane;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate?
The IUPAC name of tert-butyl N-[2-[4-(6-hydroxyquinolin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;methane;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate (CID 159542551) is tert-butyl N-[2-[4-(6-hydroxyquinolin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;methane;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate.
What is the SMILES notation for tert-butyl N-[2-[4-(6-hydroxyquinolin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;methane;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate?
The canonical SMILES for tert-butyl N-[2-[4-(6-hydroxyquinolin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;methane;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate is C.C.CC(=O)Oc1ccc2ncc(-c3cnn(CCN(C)C(=O)OC(C)(C)C)c3)cc2c1.CN(CCn1cc(-c2cnc3ccc(O)cc3c2)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[4-(6-hydroxyquinolin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;methane;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate?
The InChIKey is MEKAFFCRVJNJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4.C20H24N4O3.2CH4/c1-15(27)29-19-6-7-20-16(11-19)10-17(12-23-20)18-13-24-26(14-18)9-8-25(5)21(28)30-22(2,3)4;1-20(2,3)27-19(26)23(4)7-8-24-13-16(12-22-24)15-9-14-10-17(25)5-6-18(14)21-11-15;;/h6-7,10-14H,8-9H2,1-5H3;5-6,9-13,25H,7-8H2,1-4H3;2*1H4.
What are the key properties of tert-butyl N-[2-[4-(6-hydroxyquinolin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;methane;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate?
tert-butyl N-[2-[4-(6-hydroxyquinolin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;methane;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate has a molecular weight of 811.00 g/mol, XLogP of 8.83, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(6-hydroxyquinolin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;methane;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate is sourced from PubChem (CID 159542551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).