tert-butyl N-[[4-[[(2-pyridin-4-ylquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate

C28H34N4O3 — CID 56683037

IUPACtert-butyl N-[[4-[[(2-pyridin-4-ylquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1
InChIInChI=1S/C28H34N4O3/c1-28(2,3)35-27(34)31-18-20-10-8-19(9-11-20)17-30-26(33)23-16-25(21-12-14-29-15-13-21)32-24-7-5-4-6-22(23)24/h4-7,12-16,19-20H,8-11,17-18H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyCFUAIVHIDZPLKN-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.36
Rot. Bonds6

About tert-butyl N-[[4-[[(2-pyridin-4-ylquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2-pyridin-4-ylquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 56683037) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2-pyridin-4-ylquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2-pyridin-4-ylquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
PubChem CID56683037
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Nametert-butyl N-[[4-[[(2-pyridin-4-ylquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1
InChIInChI=1S/C28H34N4O3/c1-28(2,3)35-27(34)31-18-20-10-8-19(9-11-20)17-30-26(33)23-16-25(21-12-14-29-15-13-21)32-24-7-5-4-6-22(23)24/h4-7,12-16,19-20H,8-11,17-18H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyCFUAIVHIDZPLKN-UHFFFAOYSA-N
XLogP5.36
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2-pyridin-4-ylquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(2-pyridin-4-ylquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate (CID 56683037) is tert-butyl N-[[4-[[(2-pyridin-4-ylquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(2-pyridin-4-ylquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(2-pyridin-4-ylquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1.
What is the InChIKey of tert-butyl N-[[4-[[(2-pyridin-4-ylquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate?
The InChIKey is CFUAIVHIDZPLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-28(2,3)35-27(34)31-18-20-10-8-19(9-11-20)17-30-26(33)23-16-25(21-12-14-29-15-13-21)32-24-7-5-4-6-22(23)24/h4-7,12-16,19-20H,8-11,17-18H2,1-3H3,(H,30,33)(H,31,34).
What are the key properties of tert-butyl N-[[4-[[(2-pyridin-4-ylquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[(2-pyridin-4-ylquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 474.61 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2-pyridin-4-ylquinoline-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 56683037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).