methyl 4-[[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate

C24H44N6O4 — CID 140515748

IUPACmethyl 4-[[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)NC2CCCC(NC3NCC(C4CCC(OC)CC4)CN3)C2)CC1
InChIInChI=1S/C24H44N6O4/c1-33-21-8-6-17(7-9-21)18-15-25-22(26-16-18)27-19-4-3-5-20(14-19)28-23(31)29-10-12-30(13-11-29)24(32)34-2/h17-22,25-27H,3-16H2,1-2H3,(H,28,31)
InChIKeyZPVFBWXEYLALDJ-UHFFFAOYSA-N
MW480.65 g/mol
LogP1.28
Rot. Bonds5

About methyl 4-[[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate

methyl 4-[[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 140515748) has the molecular formula C24H44N6O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is methyl 4-[[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
PubChem CID140515748
Molecular FormulaC24H44N6O4
Molecular Weight480.65 g/mol
Exact Mass480.34
IUPAC Namemethyl 4-[[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)NC2CCCC(NC3NCC(C4CCC(OC)CC4)CN3)C2)CC1
InChIInChI=1S/C24H44N6O4/c1-33-21-8-6-17(7-9-21)18-15-25-22(26-16-18)27-19-4-3-5-20(14-19)28-23(31)29-10-12-30(13-11-29)24(32)34-2/h17-22,25-27H,3-16H2,1-2H3,(H,28,31)
InChIKeyZPVFBWXEYLALDJ-UHFFFAOYSA-N
XLogP1.28
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate (CID 140515748) is methyl 4-[[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)NC2CCCC(NC3NCC(C4CCC(OC)CC4)CN3)C2)CC1.
What is the InChIKey of methyl 4-[[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is ZPVFBWXEYLALDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N6O4/c1-33-21-8-6-17(7-9-21)18-15-25-22(26-16-18)27-19-4-3-5-20(14-19)28-23(31)29-10-12-30(13-11-29)24(32)34-2/h17-22,25-27H,3-16H2,1-2H3,(H,28,31).
What are the key properties of methyl 4-[[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate?
methyl 4-[[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 480.65 g/mol, XLogP of 1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 140515748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).