[1-[1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl] N-tert-butylcarbamate

C29H32N6O3 — CID 70975555

IUPAC[1-[1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl] N-tert-butylcarbamate
SMILESCn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCCC(OC(=O)NC(C)(C)C)C3)c3ccccc3nc21
InChIInChI=1S/C29H32N6O3/c1-29(2,3)32-27(36)38-21-12-9-15-34(18-21)24-22-13-7-8-14-23(22)31-26-25(24)35(28(37)33(26)4)17-20-11-6-5-10-19(20)16-30/h5-8,10-11,13-14,21H,9,12,15,17-18H2,1-4H3,(H,32,36)
InChIKeyBSDUEZJQCBVXGZ-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.30
Rot. Bonds4

About [1-[1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl] N-tert-butylcarbamate

[1-[1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl] N-tert-butylcarbamate (PubChem CID 70975555) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is [1-[1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl] N-tert-butylcarbamate
PubChem CID70975555
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name[1-[1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl] N-tert-butylcarbamate
SMILESCn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCCC(OC(=O)NC(C)(C)C)C3)c3ccccc3nc21
InChIInChI=1S/C29H32N6O3/c1-29(2,3)32-27(36)38-21-12-9-15-34(18-21)24-22-13-7-8-14-23(22)31-26-25(24)35(28(37)33(26)4)17-20-11-6-5-10-19(20)16-30/h5-8,10-11,13-14,21H,9,12,15,17-18H2,1-4H3,(H,32,36)
InChIKeyBSDUEZJQCBVXGZ-UHFFFAOYSA-N
XLogP4.30
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl] N-tert-butylcarbamate?
The IUPAC name of [1-[1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl] N-tert-butylcarbamate (CID 70975555) is [1-[1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-[1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl] N-tert-butylcarbamate is Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCCC(OC(=O)NC(C)(C)C)C3)c3ccccc3nc21.
What is the InChIKey of [1-[1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl] N-tert-butylcarbamate?
The InChIKey is BSDUEZJQCBVXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-29(2,3)32-27(36)38-21-12-9-15-34(18-21)24-22-13-7-8-14-23(22)31-26-25(24)35(28(37)33(26)4)17-20-11-6-5-10-19(20)16-30/h5-8,10-11,13-14,21H,9,12,15,17-18H2,1-4H3,(H,32,36).
What are the key properties of [1-[1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl] N-tert-butylcarbamate?
[1-[1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl] N-tert-butylcarbamate has a molecular weight of 512.61 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 70975555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).