tert-butyl N-[1-[(E)-4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-4-oxobut-2-enoyl]piperidin-4-yl]carbamate

C27H36ClN5O4 — CID 162655760

About tert-butyl N-[1-[(E)-4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-4-oxobut-2-enoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(E)-4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-4-oxobut-2-enoyl]piperidin-4-yl]carbamate (PubChem CID 162655760) has the molecular formula C27H36ClN5O4 and a molecular weight of 530.07 g/mol. Its IUPAC name is tert-butyl N-[1-[(E)-4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-4-oxobut-2-enoyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(E)-4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-4-oxobut-2-enoyl]piperidin-4-yl]carbamate
• PubChem CID: 162655760
• Molecular Formula: C27H36ClN5O4
• Molecular Weight: 530.07 g/mol
• Exact Mass: 529.25
• IUPAC Name: tert-butyl N-[1-[(E)-4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-4-oxobut-2-enoyl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(C(=O)/C=C/C(=O)NCCCCNc2ccnc3cc(Cl)ccc23)CC1
• InChI: InChI=1S/C27H36ClN5O4/c1-27(2,3)37-26(36)32-20-11-16-33(17-12-20)25(35)9-8-24(34)31-14-5-4-13-29-22-10-15-30-23-18-19(28)6-7-21(22)23/h6-10,15,18,20H,4-5,11-14,16-17H2,1-3H3,(H,29,30)(H,31,34)(H,32,36)/b9-8+
• InChIKey: DCJRCYJMEXRSCJ-CMDGGOBGSA-N
• XLogP: 4.27
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.07
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(E)-4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-4-oxobut-2-enoyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[(E)-4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-4-oxobut-2-enoyl]piperidin-4-yl]carbamate (CID 162655760) is tert-butyl N-[1-[(E)-4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-4-oxobut-2-enoyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(E)-4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-4-oxobut-2-enoyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(E)-4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-4-oxobut-2-enoyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)/C=C/C(=O)NCCCCNc2ccnc3cc(Cl)ccc23)CC1.

What is the InChIKey of tert-butyl N-[1-[(E)-4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-4-oxobut-2-enoyl]piperidin-4-yl]carbamate?

The InChIKey is DCJRCYJMEXRSCJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H36ClN5O4/c1-27(2,3)37-26(36)32-20-11-16-33(17-12-20)25(35)9-8-24(34)31-14-5-4-13-29-22-10-15-30-23-18-19(28)6-7-21(22)23/h6-10,15,18,20H,4-5,11-14,16-17H2,1-3H3,(H,29,30)(H,31,34)(H,32,36)/b9-8+.

What are the key properties of tert-butyl N-[1-[(E)-4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-4-oxobut-2-enoyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[(E)-4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-4-oxobut-2-enoyl]piperidin-4-yl]carbamate has a molecular weight of 530.07 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(E)-4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-4-oxobut-2-enoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 162655760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).