tert-butyl N-[[4-(6,7-dimethoxyquinolin-4-yl)phenyl]methyl]-N-methylcarbamate

C24H28N2O4 — CID 154630901

IUPACtert-butyl N-[[4-(6,7-dimethoxyquinolin-4-yl)phenyl]methyl]-N-methylcarbamate
SMILESCOc1cc2nccc(-c3ccc(CN(C)C(=O)OC(C)(C)C)cc3)c2cc1OC
InChIInChI=1S/C24H28N2O4/c1-24(2,3)30-23(27)26(4)15-16-7-9-17(10-8-16)18-11-12-25-20-14-22(29-6)21(28-5)13-19(18)20/h7-14H,15H2,1-6H3
InChIKeyQNHUULRFXXWMFU-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.29
Rot. Bonds5

About tert-butyl N-[[4-(6,7-dimethoxyquinolin-4-yl)phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[4-(6,7-dimethoxyquinolin-4-yl)phenyl]methyl]-N-methylcarbamate (PubChem CID 154630901) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is tert-butyl N-[[4-(6,7-dimethoxyquinolin-4-yl)phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(6,7-dimethoxyquinolin-4-yl)phenyl]methyl]-N-methylcarbamate
PubChem CID154630901
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Nametert-butyl N-[[4-(6,7-dimethoxyquinolin-4-yl)phenyl]methyl]-N-methylcarbamate
SMILESCOc1cc2nccc(-c3ccc(CN(C)C(=O)OC(C)(C)C)cc3)c2cc1OC
InChIInChI=1S/C24H28N2O4/c1-24(2,3)30-23(27)26(4)15-16-7-9-17(10-8-16)18-11-12-25-20-14-22(29-6)21(28-5)13-19(18)20/h7-14H,15H2,1-6H3
InChIKeyQNHUULRFXXWMFU-UHFFFAOYSA-N
XLogP5.29
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(6,7-dimethoxyquinolin-4-yl)phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-(6,7-dimethoxyquinolin-4-yl)phenyl]methyl]-N-methylcarbamate (CID 154630901) is tert-butyl N-[[4-(6,7-dimethoxyquinolin-4-yl)phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-(6,7-dimethoxyquinolin-4-yl)phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-(6,7-dimethoxyquinolin-4-yl)phenyl]methyl]-N-methylcarbamate is COc1cc2nccc(-c3ccc(CN(C)C(=O)OC(C)(C)C)cc3)c2cc1OC.
What is the InChIKey of tert-butyl N-[[4-(6,7-dimethoxyquinolin-4-yl)phenyl]methyl]-N-methylcarbamate?
The InChIKey is QNHUULRFXXWMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-24(2,3)30-23(27)26(4)15-16-7-9-17(10-8-16)18-11-12-25-20-14-22(29-6)21(28-5)13-19(18)20/h7-14H,15H2,1-6H3.
What are the key properties of tert-butyl N-[[4-(6,7-dimethoxyquinolin-4-yl)phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-(6,7-dimethoxyquinolin-4-yl)phenyl]methyl]-N-methylcarbamate has a molecular weight of 408.50 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(6,7-dimethoxyquinolin-4-yl)phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 154630901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).