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

C31H36N6O4 — CID 122495293

IUPACtert-butyl N-[1-[[4-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate
SMILESCc1cc(NC(=O)Nc2ccc(-c3cncc4ccc(CN5CCC(NC(=O)OC(C)(C)C)CC5)cc34)cc2)on1
InChIInChI=1S/C31H36N6O4/c1-20-15-28(41-36-20)35-29(38)33-24-9-7-22(8-10-24)27-18-32-17-23-6-5-21(16-26(23)27)19-37-13-11-25(12-14-37)34-30(39)40-31(2,3)4/h5-10,15-18,25H,11-14,19H2,1-4H3,(H,34,39)(H2,33,35,38)
InChIKeyCQOLSSLOBORFEI-UHFFFAOYSA-N
MW556.67 g/mol
LogP6.33
Rot. Bonds6

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

tert-butyl N-[1-[[4-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 122495293) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate
PubChem CID122495293
Molecular FormulaC31H36N6O4
Molecular Weight556.67 g/mol
Exact Mass556.28
IUPAC Nametert-butyl N-[1-[[4-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate
SMILESCc1cc(NC(=O)Nc2ccc(-c3cncc4ccc(CN5CCC(NC(=O)OC(C)(C)C)CC5)cc34)cc2)on1
InChIInChI=1S/C31H36N6O4/c1-20-15-28(41-36-20)35-29(38)33-24-9-7-22(8-10-24)27-18-32-17-23-6-5-21(16-26(23)27)19-37-13-11-25(12-14-37)34-30(39)40-31(2,3)4/h5-10,15-18,25H,11-14,19H2,1-4H3,(H,34,39)(H2,33,35,38)
InChIKeyCQOLSSLOBORFEI-UHFFFAOYSA-N
XLogP6.33
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate
CID 58080855
tert-butyl N-[1-[(8-phenyl-1,6-naphthyridin-2-yl)methyl]piperidin-4-yl]carbamate
CID 122495391
tert-butyl N-[1-[2-chloro-5-[6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]cinnolin-4-yl]phenyl]piperidin-4-yl]carbamate
CID 145136128
tert-butyl N-[1-[[7-(2-methoxyethoxymethyl)naphthalen-2-yl]methyl]piperidin-4-yl]carbamate
CID 90836588
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
tert-butyl N-[1-[(2-bromo-4-pyridinyl)methyl]piperidin-4-yl]carbamate
CID 71632186
tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435
tert-butyl N-[1-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]carbamate
CID 60512700
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519
tert-butyl N-[1-[(4-bromo-7,8-dimethylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate
CID 145136209
tert-butyl N-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]carbamate
CID 53328337
1-(3-methyl-1,2-oxazol-5-yl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea
CID 154857483

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate (CID 122495293) is tert-butyl N-[1-[[4-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate is Cc1cc(NC(=O)Nc2ccc(-c3cncc4ccc(CN5CCC(NC(=O)OC(C)(C)C)CC5)cc34)cc2)on1.
What is the InChIKey of tert-butyl N-[1-[[4-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate?
The InChIKey is CQOLSSLOBORFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4/c1-20-15-28(41-36-20)35-29(38)33-24-9-7-22(8-10-24)27-18-32-17-23-6-5-21(16-26(23)27)19-37-13-11-25(12-14-37)34-30(39)40-31(2,3)4/h5-10,15-18,25H,11-14,19H2,1-4H3,(H,34,39)(H2,33,35,38).
What are the key properties of tert-butyl N-[1-[[4-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[4-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 556.67 g/mol, XLogP of 6.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 122495293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).