methyl 6-methyl-5-[7-(2-methylheptanoyloxy)-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-2-carboxylate

C21H31N3O4 — CID 175516789

IUPACmethyl 6-methyl-5-[7-(2-methylheptanoyloxy)-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-2-carboxylate
SMILESCCCCCC(C)C(=O)OC1NCC12CN(c1ccc(C(=O)OC)nc1C)C2
InChIInChI=1S/C21H31N3O4/c1-5-6-7-8-14(2)18(25)28-20-21(11-22-20)12-24(13-21)17-10-9-16(19(26)27-4)23-15(17)3/h9-10,14,20,22H,5-8,11-13H2,1-4H3
InChIKeyJJFIZOXPROTSKC-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.67
Rot. Bonds8

About methyl 6-methyl-5-[7-(2-methylheptanoyloxy)-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-2-carboxylate

methyl 6-methyl-5-[7-(2-methylheptanoyloxy)-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-2-carboxylate (PubChem CID 175516789) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is methyl 6-methyl-5-[7-(2-methylheptanoyloxy)-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-5-[7-(2-methylheptanoyloxy)-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-2-carboxylate
PubChem CID175516789
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Namemethyl 6-methyl-5-[7-(2-methylheptanoyloxy)-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-2-carboxylate
SMILESCCCCCC(C)C(=O)OC1NCC12CN(c1ccc(C(=O)OC)nc1C)C2
InChIInChI=1S/C21H31N3O4/c1-5-6-7-8-14(2)18(25)28-20-21(11-22-20)12-24(13-21)17-10-9-16(19(26)27-4)23-15(17)3/h9-10,14,20,22H,5-8,11-13H2,1-4H3
InChIKeyJJFIZOXPROTSKC-UHFFFAOYSA-N
XLogP2.67
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-5-[7-(2-methylheptanoyloxy)-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-methyl-5-[7-(2-methylheptanoyloxy)-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-2-carboxylate (CID 175516789) is methyl 6-methyl-5-[7-(2-methylheptanoyloxy)-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-methyl-5-[7-(2-methylheptanoyloxy)-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-methyl-5-[7-(2-methylheptanoyloxy)-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-2-carboxylate is CCCCCC(C)C(=O)OC1NCC12CN(c1ccc(C(=O)OC)nc1C)C2.
What is the InChIKey of methyl 6-methyl-5-[7-(2-methylheptanoyloxy)-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-2-carboxylate?
The InChIKey is JJFIZOXPROTSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-5-6-7-8-14(2)18(25)28-20-21(11-22-20)12-24(13-21)17-10-9-16(19(26)27-4)23-15(17)3/h9-10,14,20,22H,5-8,11-13H2,1-4H3.
What are the key properties of methyl 6-methyl-5-[7-(2-methylheptanoyloxy)-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-2-carboxylate?
methyl 6-methyl-5-[7-(2-methylheptanoyloxy)-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-2-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-5-[7-(2-methylheptanoyloxy)-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 175516789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).