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

C36H39FN6O2 — CID 22018671

IUPACtert-butyl N-[[4-[[(4-fluoro-1H-benzimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(CN(Cc2nc3c(F)cccc3[nH]2)C2CCCc3cccnc32)cc1)Cc1ccccn1
InChIInChI=1S/C36H39FN6O2/c1-36(2,3)45-35(44)43(23-28-11-4-5-19-38-28)22-26-17-15-25(16-18-26)21-42(31-14-6-9-27-10-8-20-39-33(27)31)24-32-40-30-13-7-12-29(37)34(30)41-32/h4-5,7-8,10-13,15-20,31H,6,9,14,21-24H2,1-3H3,(H,40,41)
InChIKeyQOVZMWIJLRMCIQ-UHFFFAOYSA-N
MW606.75 g/mol
LogP7.51
Rot. Bonds9

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

tert-butyl N-[[4-[[(4-fluoro-1H-benzimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate (PubChem CID 22018671) has the molecular formula C36H39FN6O2 and a molecular weight of 606.75 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(4-fluoro-1H-benzimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(4-fluoro-1H-benzimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate
PubChem CID22018671
Molecular FormulaC36H39FN6O2
Molecular Weight606.75 g/mol
Exact Mass606.31
IUPAC Nametert-butyl N-[[4-[[(4-fluoro-1H-benzimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(CN(Cc2nc3c(F)cccc3[nH]2)C2CCCc3cccnc32)cc1)Cc1ccccn1
InChIInChI=1S/C36H39FN6O2/c1-36(2,3)45-35(44)43(23-28-11-4-5-19-38-28)22-26-17-15-25(16-18-26)21-42(31-14-6-9-27-10-8-20-39-33(27)31)24-32-40-30-13-7-12-29(37)34(30)41-32/h4-5,7-8,10-13,15-20,31H,6,9,14,21-24H2,1-3H3,(H,40,41)
InChIKeyQOVZMWIJLRMCIQ-UHFFFAOYSA-N
XLogP7.51
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.75
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(4-fluoro-1H-benzimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[[4-[[(4-fluoro-1H-benzimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate (CID 22018671) is tert-butyl N-[[4-[[(4-fluoro-1H-benzimidazol-2-yl)methyl-(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-[[(4-fluoro-1H-benzimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(4-fluoro-1H-benzimidazol-2-yl)methyl-(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(Cc2nc3c(F)cccc3[nH]2)C2CCCc3cccnc32)cc1)Cc1ccccn1.
What is the InChIKey of tert-butyl N-[[4-[[(4-fluoro-1H-benzimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate?
The InChIKey is QOVZMWIJLRMCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN6O2/c1-36(2,3)45-35(44)43(23-28-11-4-5-19-38-28)22-26-17-15-25(16-18-26)21-42(31-14-6-9-27-10-8-20-39-33(27)31)24-32-40-30-13-7-12-29(37)34(30)41-32/h4-5,7-8,10-13,15-20,31H,6,9,14,21-24H2,1-3H3,(H,40,41).
What are the key properties of tert-butyl N-[[4-[[(4-fluoro-1H-benzimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate?
tert-butyl N-[[4-[[(4-fluoro-1H-benzimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate has a molecular weight of 606.75 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(4-fluoro-1H-benzimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate is sourced from PubChem (CID 22018671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).