tert-butyl 2-[[4-[2-[[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate

C35H65N7O5 — CID 140516021

About tert-butyl 2-[[4-[2-[[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate

tert-butyl 2-[[4-[2-[[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate (PubChem CID 140516021) has the molecular formula C35H65N7O5 and a molecular weight of 663.95 g/mol. Its IUPAC name is tert-butyl 2-[[4-[2-[[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[2-[[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate
• PubChem CID: 140516021
• Molecular Formula: C35H65N7O5
• Molecular Weight: 663.95 g/mol
• Exact Mass: 663.50
• IUPAC Name: tert-butyl 2-[[4-[2-[[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CNC(=O)C1CCC(C2CNC(NC3CCC(OCCN4CCN(CCN5CCOCC5)CC4)CC3)NC2)CC1
• InChI: InChI=1S/C35H65N7O5/c1-35(2,3)47-32(43)26-36-33(44)28-6-4-27(5-7-28)29-24-37-34(38-25-29)39-30-8-10-31(11-9-30)46-23-20-41-15-12-40(13-16-41)14-17-42-18-21-45-22-19-42/h27-31,34,37-39H,4-26H2,1-3H3,(H,36,44)
• InChIKey: CXYNCZIQUCRBPB-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 119.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.95
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[2-[[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[4-[2-[[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate (CID 140516021) is tert-butyl 2-[[4-[2-[[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[4-[2-[[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[4-[2-[[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)C1CCC(C2CNC(NC3CCC(OCCN4CCN(CCN5CCOCC5)CC4)CC3)NC2)CC1.

What is the InChIKey of tert-butyl 2-[[4-[2-[[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate?

The InChIKey is CXYNCZIQUCRBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H65N7O5/c1-35(2,3)47-32(43)26-36-33(44)28-6-4-27(5-7-28)29-24-37-34(38-25-29)39-30-8-10-31(11-9-30)46-23-20-41-15-12-40(13-16-41)14-17-42-18-21-45-22-19-42/h27-31,34,37-39H,4-26H2,1-3H3,(H,36,44).

What are the key properties of tert-butyl 2-[[4-[2-[[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate?

tert-butyl 2-[[4-[2-[[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate has a molecular weight of 663.95 g/mol, XLogP of 1.21, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[2-[[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate is sourced from PubChem (CID 140516021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).