tert-butyl N-[5-[[[5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

C32H37N7O4 — CID 140929575

IUPACtert-butyl N-[5-[[[5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCc1cnc2c(C(C)(C)O)cc(Cn3ncc(C(=O)NCc4c(C)cc(NC(=O)OC(C)(C)C)nc4C)c3C#N)cc2c1
InChIInChI=1S/C32H37N7O4/c1-18-9-22-11-21(12-25(32(7,8)42)28(22)34-14-18)17-39-26(13-33)24(16-36-39)29(40)35-15-23-19(2)10-27(37-20(23)3)38-30(41)43-31(4,5)6/h9-12,14,16,42H,15,17H2,1-8H3,(H,35,40)(H,37,38,41)
InChIKeyJCWHRTAZUUAEEV-UHFFFAOYSA-N
MW583.69 g/mol
LogP5.18
Rot. Bonds7

About tert-butyl N-[5-[[[5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[[5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 140929575) has the molecular formula C32H37N7O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is tert-butyl N-[5-[[[5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[[5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
PubChem CID140929575
Molecular FormulaC32H37N7O4
Molecular Weight583.69 g/mol
Exact Mass583.29
IUPAC Nametert-butyl N-[5-[[[5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCc1cnc2c(C(C)(C)O)cc(Cn3ncc(C(=O)NCc4c(C)cc(NC(=O)OC(C)(C)C)nc4C)c3C#N)cc2c1
InChIInChI=1S/C32H37N7O4/c1-18-9-22-11-21(12-25(32(7,8)42)28(22)34-14-18)17-39-26(13-33)24(16-36-39)29(40)35-15-23-19(2)10-27(37-20(23)3)38-30(41)43-31(4,5)6/h9-12,14,16,42H,15,17H2,1-8H3,(H,35,40)(H,37,38,41)
InChIKeyJCWHRTAZUUAEEV-UHFFFAOYSA-N
XLogP5.18
TPSA155.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[5-[[[5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate with MolForge

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Related Compounds

US10301284, Example 62
CID 134178052
US10301284, Example 82
CID 134178090
US10301284, Example 59
CID 134178292
US10301284, Example 58
CID 134178742
US10301284, Example 81
CID 134178770
tert-butyl N-[4-hydroxy-4-(2-methylpyrazol-3-yl)cyclohexyl]carbamate;6-[(5-cyano-2-pyridinyl)amino]-N-[4-hydroxy-4-(2-methylpyrazol-3-yl)cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 136215352
US10301284, Example 67
CID 134178836
tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
CID 134178034
[5-[[[1-[(3-Chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
CID 135354530
[5-[[[1-[(3-Chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
CID 135354602
tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
CID 138658734
tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-(1-hydroxyethyl)pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
CID 139340919

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[[5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 140929575) is tert-butyl N-[5-[[[5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[[5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[[5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is Cc1cnc2c(C(C)(C)O)cc(Cn3ncc(C(=O)NCc4c(C)cc(NC(=O)OC(C)(C)C)nc4C)c3C#N)cc2c1.
What is the InChIKey of tert-butyl N-[5-[[[5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The InChIKey is JCWHRTAZUUAEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O4/c1-18-9-22-11-21(12-25(32(7,8)42)28(22)34-14-18)17-39-26(13-33)24(16-36-39)29(40)35-15-23-19(2)10-27(37-20(23)3)38-30(41)43-31(4,5)6/h9-12,14,16,42H,15,17H2,1-8H3,(H,35,40)(H,37,38,41).
What are the key properties of tert-butyl N-[5-[[[5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
tert-butyl N-[5-[[[5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 583.69 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[[5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 140929575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).