tert-butyl N-[(2-acetamido-4-methylquinolin-7-yl)methyl]-N-[2-(4-cyanophenyl)ethyl]carbamate

C27H30N4O3 — CID 129168216

IUPACtert-butyl N-[(2-acetamido-4-methylquinolin-7-yl)methyl]-N-[2-(4-cyanophenyl)ethyl]carbamate
SMILESCC(=O)Nc1cc(C)c2ccc(CN(CCc3ccc(C#N)cc3)C(=O)OC(C)(C)C)cc2n1
InChIInChI=1S/C27H30N4O3/c1-18-14-25(29-19(2)32)30-24-15-22(10-11-23(18)24)17-31(26(33)34-27(3,4)5)13-12-20-6-8-21(16-28)9-7-20/h6-11,14-15H,12-13,17H2,1-5H3,(H,29,30,32)
InChIKeyGXSZKKDQHUBVRQ-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.35
Rot. Bonds6

About tert-butyl N-[(2-acetamido-4-methylquinolin-7-yl)methyl]-N-[2-(4-cyanophenyl)ethyl]carbamate

tert-butyl N-[(2-acetamido-4-methylquinolin-7-yl)methyl]-N-[2-(4-cyanophenyl)ethyl]carbamate (PubChem CID 129168216) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is tert-butyl N-[(2-acetamido-4-methylquinolin-7-yl)methyl]-N-[2-(4-cyanophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-acetamido-4-methylquinolin-7-yl)methyl]-N-[2-(4-cyanophenyl)ethyl]carbamate
PubChem CID129168216
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Nametert-butyl N-[(2-acetamido-4-methylquinolin-7-yl)methyl]-N-[2-(4-cyanophenyl)ethyl]carbamate
SMILESCC(=O)Nc1cc(C)c2ccc(CN(CCc3ccc(C#N)cc3)C(=O)OC(C)(C)C)cc2n1
InChIInChI=1S/C27H30N4O3/c1-18-14-25(29-19(2)32)30-24-15-22(10-11-23(18)24)17-31(26(33)34-27(3,4)5)13-12-20-6-8-21(16-28)9-7-20/h6-11,14-15H,12-13,17H2,1-5H3,(H,29,30,32)
InChIKeyGXSZKKDQHUBVRQ-UHFFFAOYSA-N
XLogP5.35
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-acetamido-4-methylquinolin-7-yl)methyl]-N-[2-(4-cyanophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2-acetamido-4-methylquinolin-7-yl)methyl]-N-[2-(4-cyanophenyl)ethyl]carbamate (CID 129168216) is tert-butyl N-[(2-acetamido-4-methylquinolin-7-yl)methyl]-N-[2-(4-cyanophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-acetamido-4-methylquinolin-7-yl)methyl]-N-[2-(4-cyanophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-acetamido-4-methylquinolin-7-yl)methyl]-N-[2-(4-cyanophenyl)ethyl]carbamate is CC(=O)Nc1cc(C)c2ccc(CN(CCc3ccc(C#N)cc3)C(=O)OC(C)(C)C)cc2n1.
What is the InChIKey of tert-butyl N-[(2-acetamido-4-methylquinolin-7-yl)methyl]-N-[2-(4-cyanophenyl)ethyl]carbamate?
The InChIKey is GXSZKKDQHUBVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-18-14-25(29-19(2)32)30-24-15-22(10-11-23(18)24)17-31(26(33)34-27(3,4)5)13-12-20-6-8-21(16-28)9-7-20/h6-11,14-15H,12-13,17H2,1-5H3,(H,29,30,32).
What are the key properties of tert-butyl N-[(2-acetamido-4-methylquinolin-7-yl)methyl]-N-[2-(4-cyanophenyl)ethyl]carbamate?
tert-butyl N-[(2-acetamido-4-methylquinolin-7-yl)methyl]-N-[2-(4-cyanophenyl)ethyl]carbamate has a molecular weight of 458.56 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-acetamido-4-methylquinolin-7-yl)methyl]-N-[2-(4-cyanophenyl)ethyl]carbamate is sourced from PubChem (CID 129168216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).