tert-butyl N-[[4-[[[2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate

C33H49N5O4 — CID 56669554

About tert-butyl N-[[4-[[[2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[[2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 56669554) has the molecular formula C33H49N5O4 and a molecular weight of 579.79 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[[2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
• PubChem CID: 56669554
• Molecular Formula: C33H49N5O4
• Molecular Weight: 579.79 g/mol
• Exact Mass: 579.38
• IUPAC Name: tert-butyl N-[[4-[[[2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(N3CCC(CCN4CC(O)C4)CC3)nc3ccccc23)CC1
• InChI: InChI=1S/C33H49N5O4/c1-33(2,3)42-32(41)35-20-25-10-8-24(9-11-25)19-34-31(40)28-18-30(36-29-7-5-4-6-27(28)29)38-16-13-23(14-17-38)12-15-37-21-26(39)22-37/h4-7,18,23-26,39H,8-17,19-22H2,1-3H3,(H,34,40)(H,35,41)
• InChIKey: DLXYCZXEBQOCAR-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.79
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[[2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[[2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (CID 56669554) is tert-butyl N-[[4-[[[2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[[2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[[2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(N3CCC(CCN4CC(O)C4)CC3)nc3ccccc23)CC1.

What is the InChIKey of tert-butyl N-[[4-[[[2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?

The InChIKey is DLXYCZXEBQOCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N5O4/c1-33(2,3)42-32(41)35-20-25-10-8-24(9-11-25)19-34-31(40)28-18-30(36-29-7-5-4-6-27(28)29)38-16-13-23(14-17-38)12-15-37-21-26(39)22-37/h4-7,18,23-26,39H,8-17,19-22H2,1-3H3,(H,34,40)(H,35,41).

What are the key properties of tert-butyl N-[[4-[[[2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?

tert-butyl N-[[4-[[[2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 579.79 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[[2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 56669554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).