tert-butyl N-[[4-[[2-(benzimidazol-1-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate

C37H42N6O2 — CID 22018749

IUPACtert-butyl N-[[4-[[2-(benzimidazol-1-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(CN(CCn2cnc3ccccc32)C2CCCc3cccnc32)cc1)Cc1ccccn1
InChIInChI=1S/C37H42N6O2/c1-37(2,3)45-36(44)43(26-31-12-6-7-20-38-31)25-29-18-16-28(17-19-29)24-41(34-15-8-10-30-11-9-21-39-35(30)34)22-23-42-27-40-32-13-4-5-14-33(32)42/h4-7,9,11-14,16-21,27,34H,8,10,15,22-26H2,1-3H3
InChIKeyMCQJSPNJPOMLLU-UHFFFAOYSA-N
MW602.78 g/mol
LogP7.34
Rot. Bonds10

About tert-butyl N-[[4-[[2-(benzimidazol-1-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate

tert-butyl N-[[4-[[2-(benzimidazol-1-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate (PubChem CID 22018749) has the molecular formula C37H42N6O2 and a molecular weight of 602.78 g/mol. Its IUPAC name is tert-butyl N-[[4-[[2-(benzimidazol-1-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[2-(benzimidazol-1-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate
PubChem CID22018749
Molecular FormulaC37H42N6O2
Molecular Weight602.78 g/mol
Exact Mass602.34
IUPAC Nametert-butyl N-[[4-[[2-(benzimidazol-1-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(CN(CCn2cnc3ccccc32)C2CCCc3cccnc32)cc1)Cc1ccccn1
InChIInChI=1S/C37H42N6O2/c1-37(2,3)45-36(44)43(26-31-12-6-7-20-38-31)25-29-18-16-28(17-19-29)24-41(34-15-8-10-30-11-9-21-39-35(30)34)22-23-42-27-40-32-13-4-5-14-33(32)42/h4-7,9,11-14,16-21,27,34H,8,10,15,22-26H2,1-3H3
InChIKeyMCQJSPNJPOMLLU-UHFFFAOYSA-N
XLogP7.34
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[2-(benzimidazol-1-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[[4-[[2-(benzimidazol-1-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate (CID 22018749) is tert-butyl N-[[4-[[2-(benzimidazol-1-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[2-(benzimidazol-1-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[[4-[[2-(benzimidazol-1-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate is CC(C)(C)OC(=O)N(Cc1ccc(CN(CCn2cnc3ccccc32)C2CCCc3cccnc32)cc1)Cc1ccccn1.
What is the InChIKey of tert-butyl N-[[4-[[2-(benzimidazol-1-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate?
The InChIKey is MCQJSPNJPOMLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O2/c1-37(2,3)45-36(44)43(26-31-12-6-7-20-38-31)25-29-18-16-28(17-19-29)24-41(34-15-8-10-30-11-9-21-39-35(30)34)22-23-42-27-40-32-13-4-5-14-33(32)42/h4-7,9,11-14,16-21,27,34H,8,10,15,22-26H2,1-3H3.
What are the key properties of tert-butyl N-[[4-[[2-(benzimidazol-1-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate?
tert-butyl N-[[4-[[2-(benzimidazol-1-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate has a molecular weight of 602.78 g/mol, XLogP of 7.34, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[2-(benzimidazol-1-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate is sourced from PubChem (CID 22018749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).