tert-butyl 4-[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl]piperidine-1-carboxylate

C31H47ClN4O4 — CID 130201776

About tert-butyl 4-[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 130201776) has the molecular formula C31H47ClN4O4 and a molecular weight of 575.19 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl]piperidine-1-carboxylate
• PubChem CID: 130201776
• Molecular Formula: C31H47ClN4O4
• Molecular Weight: 575.19 g/mol
• Exact Mass: 574.33
• IUPAC Name: tert-butyl 4-[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl]piperidine-1-carboxylate
• SMILES: Cc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(Cl)cc1NC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C31H47ClN4O4/c1-21-19-34(14-15-36(21)29(38)24-8-6-7-9-24)20-25-17-26(32)18-27(22(25)2)33-28(37)16-23-10-12-35(13-11-23)30(39)40-31(3,4)5/h17-18,21,23-24H,6-16,19-20H2,1-5H3,(H,33,37)
• InChIKey: XHEUVMTUKHHMHG-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.19
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl]piperidine-1-carboxylate (CID 130201776) is tert-butyl 4-[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl]piperidine-1-carboxylate is Cc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(Cl)cc1NC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl]piperidine-1-carboxylate?

The InChIKey is XHEUVMTUKHHMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47ClN4O4/c1-21-19-34(14-15-36(21)29(38)24-8-6-7-9-24)20-25-17-26(32)18-27(22(25)2)33-28(37)16-23-10-12-35(13-11-23)30(39)40-31(3,4)5/h17-18,21,23-24H,6-16,19-20H2,1-5H3,(H,33,37).

What are the key properties of tert-butyl 4-[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 575.19 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 130201776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).