tert-butyl N-[1-[[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]carbamoyl]piperidin-4-yl]carbamate

C31H38N6O5 — CID 163286336

IUPACtert-butyl N-[1-[[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]carbamoyl]piperidin-4-yl]carbamate
SMILESCOCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCC(NC(=O)OC(C)(C)C)CC5)cc4)cc3c21
InChIInChI=1S/C31H38N6O5/c1-31(2,3)42-29(39)34-23-12-14-36(15-13-23)28(38)33-22-9-6-20(7-10-22)21-8-11-25-24(18-21)27-26(19-32-25)35(4)30(40)37(27)16-17-41-5/h6-11,18-19,23H,12-17H2,1-5H3,(H,33,38)(H,34,39)
InChIKeyYQYQOUMBECLKJU-UHFFFAOYSA-N
MW574.68 g/mol
LogP4.72
Rot. Bonds6

About tert-butyl N-[1-[[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]carbamoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]carbamoyl]piperidin-4-yl]carbamate (PubChem CID 163286336) has the molecular formula C31H38N6O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]carbamoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]carbamoyl]piperidin-4-yl]carbamate
PubChem CID163286336
Molecular FormulaC31H38N6O5
Molecular Weight574.68 g/mol
Exact Mass574.29
IUPAC Nametert-butyl N-[1-[[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]carbamoyl]piperidin-4-yl]carbamate
SMILESCOCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCC(NC(=O)OC(C)(C)C)CC5)cc4)cc3c21
InChIInChI=1S/C31H38N6O5/c1-31(2,3)42-29(39)34-23-12-14-36(15-13-23)28(38)33-22-9-6-20(7-10-22)21-8-11-25-24(18-21)27-26(19-32-25)35(4)30(40)37(27)16-17-41-5/h6-11,18-19,23H,12-17H2,1-5H3,(H,33,38)(H,34,39)
InChIKeyYQYQOUMBECLKJU-UHFFFAOYSA-N
XLogP4.72
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]carbamoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]carbamoyl]piperidin-4-yl]carbamate (CID 163286336) is tert-butyl N-[1-[[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]carbamoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]carbamoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]carbamoyl]piperidin-4-yl]carbamate is COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCC(NC(=O)OC(C)(C)C)CC5)cc4)cc3c21.
What is the InChIKey of tert-butyl N-[1-[[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]carbamoyl]piperidin-4-yl]carbamate?
The InChIKey is YQYQOUMBECLKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O5/c1-31(2,3)42-29(39)34-23-12-14-36(15-13-23)28(38)33-22-9-6-20(7-10-22)21-8-11-25-24(18-21)27-26(19-32-25)35(4)30(40)37(27)16-17-41-5/h6-11,18-19,23H,12-17H2,1-5H3,(H,33,38)(H,34,39).
What are the key properties of tert-butyl N-[1-[[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]carbamoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]carbamoyl]piperidin-4-yl]carbamate has a molecular weight of 574.68 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]carbamoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 163286336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).