tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

C26H28ClN7O3 — CID 134177996

IUPACtert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cnn(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C26H28ClN7O3/c1-15-8-23(32-25(36)37-26(3,4)5)31-16(2)20(15)12-29-24(35)22-13-30-34(33-22)14-17-6-7-21-18(9-17)10-19(27)11-28-21/h6-11,13H,12,14H2,1-5H3,(H,29,35)(H,31,32,36)
InChIKeyHOXHMDRJXGWBPO-UHFFFAOYSA-N
MW522.01 g/mol
LogP4.82
Rot. Bonds6

About tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 134177996) has the molecular formula C26H28ClN7O3 and a molecular weight of 522.01 g/mol. Its IUPAC name is tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
PubChem CID134177996
Molecular FormulaC26H28ClN7O3
Molecular Weight522.01 g/mol
Exact Mass521.19
IUPAC Nametert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cnn(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C26H28ClN7O3/c1-15-8-23(32-25(36)37-26(3,4)5)31-16(2)20(15)12-29-24(35)22-13-30-34(33-22)14-17-6-7-21-18(9-17)10-19(27)11-28-21/h6-11,13H,12,14H2,1-5H3,(H,29,35)(H,31,32,36)
InChIKeyHOXHMDRJXGWBPO-UHFFFAOYSA-N
XLogP4.82
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.01
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 134177996) is tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cnn(Cc2ccc3ncc(Cl)cc3c2)n1.
What is the InChIKey of tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The InChIKey is HOXHMDRJXGWBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O3/c1-15-8-23(32-25(36)37-26(3,4)5)31-16(2)20(15)12-29-24(35)22-13-30-34(33-22)14-17-6-7-21-18(9-17)10-19(27)11-28-21/h6-11,13H,12,14H2,1-5H3,(H,29,35)(H,31,32,36).
What are the key properties of tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 522.01 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 134177996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).