methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate

C25H46N4O5 — CID 140515777

IUPACmethyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1CCOC1CCC(NC2NCC(C3CCC(OC)CC3)CN2)CC1
InChIInChI=1S/C25H46N4O5/c1-32-21-7-3-17(4-8-21)18-14-26-25(27-15-18)28-19-5-9-22(10-6-19)34-12-11-29-16-20(30)13-23(29)24(31)33-2/h17-23,25-28,30H,3-16H2,1-2H3/t17?,18?,19?,20-,21?,22?,23+,25?/m1/s1
InChIKeyIDBAVMJCQZQALV-BCYMVBSYSA-N
MW482.67 g/mol
LogP0.81
Rot. Bonds9

About methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate (PubChem CID 140515777) has the molecular formula C25H46N4O5 and a molecular weight of 482.67 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate
PubChem CID140515777
Molecular FormulaC25H46N4O5
Molecular Weight482.67 g/mol
Exact Mass482.35
IUPAC Namemethyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1CCOC1CCC(NC2NCC(C3CCC(OC)CC3)CN2)CC1
InChIInChI=1S/C25H46N4O5/c1-32-21-7-3-17(4-8-21)18-14-26-25(27-15-18)28-19-5-9-22(10-6-19)34-12-11-29-16-20(30)13-23(29)24(31)33-2/h17-23,25-28,30H,3-16H2,1-2H3/t17?,18?,19?,20-,21?,22?,23+,25?/m1/s1
InChIKeyIDBAVMJCQZQALV-BCYMVBSYSA-N
XLogP0.81
TPSA104.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate (CID 140515777) is methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1CCOC1CCC(NC2NCC(C3CCC(OC)CC3)CN2)CC1.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate?
The InChIKey is IDBAVMJCQZQALV-BCYMVBSYSA-N. The full InChI is InChI=1S/C25H46N4O5/c1-32-21-7-3-17(4-8-21)18-14-26-25(27-15-18)28-19-5-9-22(10-6-19)34-12-11-29-16-20(30)13-23(29)24(31)33-2/h17-23,25-28,30H,3-16H2,1-2H3/t17?,18?,19?,20-,21?,22?,23+,25?/m1/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate has a molecular weight of 482.67 g/mol, XLogP of 0.81, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 140515777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).