tert-butyl N-methyl-N-[4-[2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]acetyl]cyclohexyl]carbamate

C27H33N3O4 — CID 160831567

IUPACtert-butyl N-methyl-N-[4-[2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]acetyl]cyclohexyl]carbamate
SMILESCc1ncc(-c2ccc3cnc(CC(=O)C4CCC(N(C)C(=O)OC(C)(C)C)CC4)cc3c2)o1
InChIInChI=1S/C27H33N3O4/c1-17-28-16-25(33-17)19-6-7-20-15-29-22(13-21(20)12-19)14-24(31)18-8-10-23(11-9-18)30(5)26(32)34-27(2,3)4/h6-7,12-13,15-16,18,23H,8-11,14H2,1-5H3
InChIKeyDUOTXUXFSWHQIB-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.74
Rot. Bonds5

About tert-butyl N-methyl-N-[4-[2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]acetyl]cyclohexyl]carbamate

tert-butyl N-methyl-N-[4-[2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]acetyl]cyclohexyl]carbamate (PubChem CID 160831567) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-[2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]acetyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[4-[2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]acetyl]cyclohexyl]carbamate
PubChem CID160831567
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Nametert-butyl N-methyl-N-[4-[2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]acetyl]cyclohexyl]carbamate
SMILESCc1ncc(-c2ccc3cnc(CC(=O)C4CCC(N(C)C(=O)OC(C)(C)C)CC4)cc3c2)o1
InChIInChI=1S/C27H33N3O4/c1-17-28-16-25(33-17)19-6-7-20-15-29-22(13-21(20)12-19)14-24(31)18-8-10-23(11-9-18)30(5)26(32)34-27(2,3)4/h6-7,12-13,15-16,18,23H,8-11,14H2,1-5H3
InChIKeyDUOTXUXFSWHQIB-UHFFFAOYSA-N
XLogP5.74
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-methyl-N-[4-[2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]acetyl]cyclohexyl]carbamate with MolForge

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Related Compounds

1-[4-(dimethylamino)cyclohexyl]-2-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethanone
CID 158831170
1-[4-(3-fluoropropyl)cyclohexyl]-2-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]ethanone
CID 153271778
1-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone
CID 158638377
1-[4-(hydroxymethyl)cyclohexyl]-2-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]ethanone
CID 159890258
methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate
CID 149324003
4-amino-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559188
1-(1-tert-butylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 158989738
1-cyclopropyl-2-[6-(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]ethanone
CID 153047803
1-[4-(3,3-difluoropropyl)cyclohexyl]-2-[7-(2-methyl-1,3-oxazol-5-yl)quinazolin-2-yl]ethanone
CID 160960640
tert-butyl 4-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]acetyl]piperidine-1-carboxylate
CID 158962308
1-[(1R,5S)-3-(3-fluorobutyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone
CID 158638381
4-(2-methoxyethylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559234

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-[2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]acetyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[4-[2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]acetyl]cyclohexyl]carbamate (CID 160831567) is tert-butyl N-methyl-N-[4-[2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]acetyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[4-[2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]acetyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[4-[2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]acetyl]cyclohexyl]carbamate is Cc1ncc(-c2ccc3cnc(CC(=O)C4CCC(N(C)C(=O)OC(C)(C)C)CC4)cc3c2)o1.
What is the InChIKey of tert-butyl N-methyl-N-[4-[2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]acetyl]cyclohexyl]carbamate?
The InChIKey is DUOTXUXFSWHQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-17-28-16-25(33-17)19-6-7-20-15-29-22(13-21(20)12-19)14-24(31)18-8-10-23(11-9-18)30(5)26(32)34-27(2,3)4/h6-7,12-13,15-16,18,23H,8-11,14H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[4-[2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]acetyl]cyclohexyl]carbamate?
tert-butyl N-methyl-N-[4-[2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]acetyl]cyclohexyl]carbamate has a molecular weight of 463.58 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[4-[2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]acetyl]cyclohexyl]carbamate is sourced from PubChem (CID 160831567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).