methyl 5-cyano-6-(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)-2-methylpyridine-3-carboxylate

C20H27N5O3 — CID 138386664

IUPACmethyl 5-cyano-6-(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(N2CCC3(CC2)NCC(C)(C)CNC3=O)nc1C
InChIInChI=1S/C20H27N5O3/c1-13-15(17(26)28-4)9-14(10-21)16(24-13)25-7-5-20(6-8-25)18(27)22-11-19(2,3)12-23-20/h9,23H,5-8,11-12H2,1-4H3,(H,22,27)
InChIKeyDHZXIXLNGZUJAF-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.13
Rot. Bonds2

About methyl 5-cyano-6-(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)-2-methylpyridine-3-carboxylate

methyl 5-cyano-6-(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)-2-methylpyridine-3-carboxylate (PubChem CID 138386664) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is methyl 5-cyano-6-(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-6-(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)-2-methylpyridine-3-carboxylate
PubChem CID138386664
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Namemethyl 5-cyano-6-(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(N2CCC3(CC2)NCC(C)(C)CNC3=O)nc1C
InChIInChI=1S/C20H27N5O3/c1-13-15(17(26)28-4)9-14(10-21)16(24-13)25-7-5-20(6-8-25)18(27)22-11-19(2,3)12-23-20/h9,23H,5-8,11-12H2,1-4H3,(H,22,27)
InChIKeyDHZXIXLNGZUJAF-UHFFFAOYSA-N
XLogP1.13
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-cyano-6-(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)-2-methylpyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-6-(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)-2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-6-(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)-2-methylpyridine-3-carboxylate (CID 138386664) is methyl 5-cyano-6-(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)-2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-6-(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)-2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-6-(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)-2-methylpyridine-3-carboxylate is COC(=O)c1cc(C#N)c(N2CCC3(CC2)NCC(C)(C)CNC3=O)nc1C.
What is the InChIKey of methyl 5-cyano-6-(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)-2-methylpyridine-3-carboxylate?
The InChIKey is DHZXIXLNGZUJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-13-15(17(26)28-4)9-14(10-21)16(24-13)25-7-5-20(6-8-25)18(27)22-11-19(2,3)12-23-20/h9,23H,5-8,11-12H2,1-4H3,(H,22,27).
What are the key properties of methyl 5-cyano-6-(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)-2-methylpyridine-3-carboxylate?
methyl 5-cyano-6-(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)-2-methylpyridine-3-carboxylate has a molecular weight of 385.47 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-6-(9,9-dimethyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl)-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 138386664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).