tert-butyl N-(7-chloro-6-methoxyquinolin-2-yl)-N-(3-methylbutyl)carbamate

C20H27ClN2O3 — CID 165122546

IUPACtert-butyl N-(7-chloro-6-methoxyquinolin-2-yl)-N-(3-methylbutyl)carbamate
SMILESCOc1cc2ccc(N(CCC(C)C)C(=O)OC(C)(C)C)nc2cc1Cl
InChIInChI=1S/C20H27ClN2O3/c1-13(2)9-10-23(19(24)26-20(3,4)5)18-8-7-14-11-17(25-6)15(21)12-16(14)22-18/h7-8,11-13H,9-10H2,1-6H3
InChIKeyOYNCJSBPIPBBKJ-UHFFFAOYSA-N
MW378.90 g/mol
LogP5.68
Rot. Bonds5

About tert-butyl N-(7-chloro-6-methoxyquinolin-2-yl)-N-(3-methylbutyl)carbamate

tert-butyl N-(7-chloro-6-methoxyquinolin-2-yl)-N-(3-methylbutyl)carbamate (PubChem CID 165122546) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is tert-butyl N-(7-chloro-6-methoxyquinolin-2-yl)-N-(3-methylbutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-chloro-6-methoxyquinolin-2-yl)-N-(3-methylbutyl)carbamate
PubChem CID165122546
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC Nametert-butyl N-(7-chloro-6-methoxyquinolin-2-yl)-N-(3-methylbutyl)carbamate
SMILESCOc1cc2ccc(N(CCC(C)C)C(=O)OC(C)(C)C)nc2cc1Cl
InChIInChI=1S/C20H27ClN2O3/c1-13(2)9-10-23(19(24)26-20(3,4)5)18-8-7-14-11-17(25-6)15(21)12-16(14)22-18/h7-8,11-13H,9-10H2,1-6H3
InChIKeyOYNCJSBPIPBBKJ-UHFFFAOYSA-N
XLogP5.68
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.90
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-chloro-6-methoxyquinolin-2-yl)-N-(3-methylbutyl)carbamate?
The IUPAC name of tert-butyl N-(7-chloro-6-methoxyquinolin-2-yl)-N-(3-methylbutyl)carbamate (CID 165122546) is tert-butyl N-(7-chloro-6-methoxyquinolin-2-yl)-N-(3-methylbutyl)carbamate.
What is the SMILES notation for tert-butyl N-(7-chloro-6-methoxyquinolin-2-yl)-N-(3-methylbutyl)carbamate?
The canonical SMILES for tert-butyl N-(7-chloro-6-methoxyquinolin-2-yl)-N-(3-methylbutyl)carbamate is COc1cc2ccc(N(CCC(C)C)C(=O)OC(C)(C)C)nc2cc1Cl.
What is the InChIKey of tert-butyl N-(7-chloro-6-methoxyquinolin-2-yl)-N-(3-methylbutyl)carbamate?
The InChIKey is OYNCJSBPIPBBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O3/c1-13(2)9-10-23(19(24)26-20(3,4)5)18-8-7-14-11-17(25-6)15(21)12-16(14)22-18/h7-8,11-13H,9-10H2,1-6H3.
What are the key properties of tert-butyl N-(7-chloro-6-methoxyquinolin-2-yl)-N-(3-methylbutyl)carbamate?
tert-butyl N-(7-chloro-6-methoxyquinolin-2-yl)-N-(3-methylbutyl)carbamate has a molecular weight of 378.90 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-chloro-6-methoxyquinolin-2-yl)-N-(3-methylbutyl)carbamate is sourced from PubChem (CID 165122546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).