tert-butyl N-[2-[4-[4-chloro-7-(dimethylamino)-6-methoxyquinolin-2-yl]phenoxy]ethyl]-N-methylcarbamate

C26H32ClN3O4 — CID 177172699

IUPACtert-butyl N-[2-[4-[4-chloro-7-(dimethylamino)-6-methoxyquinolin-2-yl]phenoxy]ethyl]-N-methylcarbamate
SMILESCOc1cc2c(Cl)cc(-c3ccc(OCCN(C)C(=O)OC(C)(C)C)cc3)nc2cc1N(C)C
InChIInChI=1S/C26H32ClN3O4/c1-26(2,3)34-25(31)30(6)12-13-33-18-10-8-17(9-11-18)21-15-20(27)19-14-24(32-7)23(29(4)5)16-22(19)28-21/h8-11,14-16H,12-13H2,1-7H3
InChIKeyKTOOQDRBRXJPJF-UHFFFAOYSA-N
MW486.01 g/mol
LogP5.88
Rot. Bonds7

About tert-butyl N-[2-[4-[4-chloro-7-(dimethylamino)-6-methoxyquinolin-2-yl]phenoxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[4-[4-chloro-7-(dimethylamino)-6-methoxyquinolin-2-yl]phenoxy]ethyl]-N-methylcarbamate (PubChem CID 177172699) has the molecular formula C26H32ClN3O4 and a molecular weight of 486.01 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-chloro-7-(dimethylamino)-6-methoxyquinolin-2-yl]phenoxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-chloro-7-(dimethylamino)-6-methoxyquinolin-2-yl]phenoxy]ethyl]-N-methylcarbamate
PubChem CID177172699
Molecular FormulaC26H32ClN3O4
Molecular Weight486.01 g/mol
Exact Mass485.21
IUPAC Nametert-butyl N-[2-[4-[4-chloro-7-(dimethylamino)-6-methoxyquinolin-2-yl]phenoxy]ethyl]-N-methylcarbamate
SMILESCOc1cc2c(Cl)cc(-c3ccc(OCCN(C)C(=O)OC(C)(C)C)cc3)nc2cc1N(C)C
InChIInChI=1S/C26H32ClN3O4/c1-26(2,3)34-25(31)30(6)12-13-33-18-10-8-17(9-11-18)21-15-20(27)19-14-24(32-7)23(29(4)5)16-22(19)28-21/h8-11,14-16H,12-13H2,1-7H3
InChIKeyKTOOQDRBRXJPJF-UHFFFAOYSA-N
XLogP5.88
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.01
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-chloro-7-(dimethylamino)-6-methoxyquinolin-2-yl]phenoxy]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-chloro-7-(dimethylamino)-6-methoxyquinolin-2-yl]phenoxy]ethyl]-N-methylcarbamate (CID 177172699) is tert-butyl N-[2-[4-[4-chloro-7-(dimethylamino)-6-methoxyquinolin-2-yl]phenoxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-chloro-7-(dimethylamino)-6-methoxyquinolin-2-yl]phenoxy]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-chloro-7-(dimethylamino)-6-methoxyquinolin-2-yl]phenoxy]ethyl]-N-methylcarbamate is COc1cc2c(Cl)cc(-c3ccc(OCCN(C)C(=O)OC(C)(C)C)cc3)nc2cc1N(C)C.
What is the InChIKey of tert-butyl N-[2-[4-[4-chloro-7-(dimethylamino)-6-methoxyquinolin-2-yl]phenoxy]ethyl]-N-methylcarbamate?
The InChIKey is KTOOQDRBRXJPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O4/c1-26(2,3)34-25(31)30(6)12-13-33-18-10-8-17(9-11-18)21-15-20(27)19-14-24(32-7)23(29(4)5)16-22(19)28-21/h8-11,14-16H,12-13H2,1-7H3.
What are the key properties of tert-butyl N-[2-[4-[4-chloro-7-(dimethylamino)-6-methoxyquinolin-2-yl]phenoxy]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[4-[4-chloro-7-(dimethylamino)-6-methoxyquinolin-2-yl]phenoxy]ethyl]-N-methylcarbamate has a molecular weight of 486.01 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-chloro-7-(dimethylamino)-6-methoxyquinolin-2-yl]phenoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 177172699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).