methyl 4-[[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate

C20H27N5O3 — CID 19391680

IUPACmethyl 4-[[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N(C)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1
InChIInChI=1S/C20H27N5O3/c1-23(17-6-4-16(5-7-17)19(26)28-2)20(27)25-11-9-24(10-12-25)18-8-3-15(13-21)14-22-18/h3,8,14,16-17H,4-7,9-12H2,1-2H3
InChIKeySAPYBTCYBJQJOA-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.86
Rot. Bonds3

About methyl 4-[[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate

methyl 4-[[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate (PubChem CID 19391680) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is methyl 4-[[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
PubChem CID19391680
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Namemethyl 4-[[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N(C)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1
InChIInChI=1S/C20H27N5O3/c1-23(17-6-4-16(5-7-17)19(26)28-2)20(27)25-11-9-24(10-12-25)18-8-3-15(13-21)14-22-18/h3,8,14,16-17H,4-7,9-12H2,1-2H3
InChIKeySAPYBTCYBJQJOA-UHFFFAOYSA-N
XLogP1.86
TPSA89.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate (CID 19391680) is methyl 4-[[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate is COC(=O)C1CCC(N(C)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1.
What is the InChIKey of methyl 4-[[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate?
The InChIKey is SAPYBTCYBJQJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-23(17-6-4-16(5-7-17)19(26)28-2)20(27)25-11-9-24(10-12-25)18-8-3-15(13-21)14-22-18/h3,8,14,16-17H,4-7,9-12H2,1-2H3.
What are the key properties of methyl 4-[[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate?
methyl 4-[[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate has a molecular weight of 385.47 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 19391680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).