methyl 1-(3-methylbutyl)-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

C21H31N3O3 — CID 45174122

IUPACmethyl 1-(3-methylbutyl)-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCC(C)C)C12CCN(Cc1ccncc1)CC2
InChIInChI=1S/C21H31N3O3/c1-16(2)6-11-24-19(25)14-18(20(26)27-3)21(24)7-12-23(13-8-21)15-17-4-9-22-10-5-17/h4-5,9-10,16,18H,6-8,11-15H2,1-3H3
InChIKeyFGYMTFJYTBQORD-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.48
Rot. Bonds6

About methyl 1-(3-methylbutyl)-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

methyl 1-(3-methylbutyl)-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 45174122) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is methyl 1-(3-methylbutyl)-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methylbutyl)-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID45174122
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Namemethyl 1-(3-methylbutyl)-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCC(C)C)C12CCN(Cc1ccncc1)CC2
InChIInChI=1S/C21H31N3O3/c1-16(2)6-11-24-19(25)14-18(20(26)27-3)21(24)7-12-23(13-8-21)15-17-4-9-22-10-5-17/h4-5,9-10,16,18H,6-8,11-15H2,1-3H3
InChIKeyFGYMTFJYTBQORD-UHFFFAOYSA-N
XLogP2.48
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methylbutyl)-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of methyl 1-(3-methylbutyl)-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 45174122) is methyl 1-(3-methylbutyl)-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for methyl 1-(3-methylbutyl)-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for methyl 1-(3-methylbutyl)-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate is COC(=O)C1CC(=O)N(CCC(C)C)C12CCN(Cc1ccncc1)CC2.
What is the InChIKey of methyl 1-(3-methylbutyl)-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is FGYMTFJYTBQORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16(2)6-11-24-19(25)14-18(20(26)27-3)21(24)7-12-23(13-8-21)15-17-4-9-22-10-5-17/h4-5,9-10,16,18H,6-8,11-15H2,1-3H3.
What are the key properties of methyl 1-(3-methylbutyl)-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate?
methyl 1-(3-methylbutyl)-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methylbutyl)-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 45174122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).