methyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate

C27H50N4O3 — CID 140516012

About methyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate

methyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate (PubChem CID 140516012) has the molecular formula C27H50N4O3 and a molecular weight of 478.72 g/mol. Its IUPAC name is methyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate
• PubChem CID: 140516012
• Molecular Formula: C27H50N4O3
• Molecular Weight: 478.72 g/mol
• Exact Mass: 478.39
• IUPAC Name: methyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate
• SMILES: COC(=O)CC1CCN(CCC2CCC(NC3NCC(C4CCC(OC)CC4)CN3)CC2)CC1
• InChI: InChI=1S/C27H50N4O3/c1-33-25-9-5-22(6-10-25)23-18-28-27(29-19-23)30-24-7-3-20(4-8-24)11-14-31-15-12-21(13-16-31)17-26(32)34-2/h20-25,27-30H,3-19H2,1-2H3
• InChIKey: OZDXIFFLNHQICW-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 74.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.72
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate?

The IUPAC name of methyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate (CID 140516012) is methyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate.

What is the SMILES notation for methyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate?

The canonical SMILES for methyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(CCC2CCC(NC3NCC(C4CCC(OC)CC4)CN3)CC2)CC1.

What is the InChIKey of methyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate?

The InChIKey is OZDXIFFLNHQICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N4O3/c1-33-25-9-5-22(6-10-25)23-18-28-27(29-19-23)30-24-7-3-20(4-8-24)11-14-31-15-12-21(13-16-31)17-26(32)34-2/h20-25,27-30H,3-19H2,1-2H3.

What are the key properties of methyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate?

methyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate has a molecular weight of 478.72 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate is sourced from PubChem (CID 140516012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).