tert-butyl N-[3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl-(cyclopropylmethyl)amino]propyl]carbamate

C31H49ClN6O2 — CID 11548708

About tert-butyl N-[3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl-(cyclopropylmethyl)amino]propyl]carbamate

tert-butyl N-[3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl-(cyclopropylmethyl)amino]propyl]carbamate (PubChem CID 11548708) has the molecular formula C31H49ClN6O2 and a molecular weight of 573.23 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl-(cyclopropylmethyl)amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl-(cyclopropylmethyl)amino]propyl]carbamate
• PubChem CID: 11548708
• Molecular Formula: C31H49ClN6O2
• Molecular Weight: 573.23 g/mol
• Exact Mass: 572.36
• IUPAC Name: tert-butyl N-[3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl-(cyclopropylmethyl)amino]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCN(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)CC1CC1
• InChI: InChI=1S/C31H49ClN6O2/c1-31(2,3)40-30(39)35-13-5-16-38(24-25-7-8-25)18-6-17-37-21-19-36(20-22-37)15-4-12-33-28-11-14-34-29-23-26(32)9-10-27(28)29/h9-11,14,23,25H,4-8,12-13,15-22,24H2,1-3H3,(H,33,34)(H,35,39)
• InChIKey: MKUMDZLGRUOSDR-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 72.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.23
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl-(cyclopropylmethyl)amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl-(cyclopropylmethyl)amino]propyl]carbamate (CID 11548708) is tert-butyl N-[3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl-(cyclopropylmethyl)amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl-(cyclopropylmethyl)amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl-(cyclopropylmethyl)amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCN(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)CC1CC1.

What is the InChIKey of tert-butyl N-[3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl-(cyclopropylmethyl)amino]propyl]carbamate?

The InChIKey is MKUMDZLGRUOSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49ClN6O2/c1-31(2,3)40-30(39)35-13-5-16-38(24-25-7-8-25)18-6-17-37-21-19-36(20-22-37)15-4-12-33-28-11-14-34-29-23-26(32)9-10-27(28)29/h9-11,14,23,25H,4-8,12-13,15-22,24H2,1-3H3,(H,33,34)(H,35,39).

What are the key properties of tert-butyl N-[3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl-(cyclopropylmethyl)amino]propyl]carbamate?

tert-butyl N-[3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl-(cyclopropylmethyl)amino]propyl]carbamate has a molecular weight of 573.23 g/mol, XLogP of 5.32, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl-(cyclopropylmethyl)amino]propyl]carbamate is sourced from PubChem (CID 11548708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).