2-(3-methylbutyl)-8-(1-methyl-2-oxopyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

C21H31N3O3 — CID 70747271

IUPAC2-(3-methylbutyl)-8-(1-methyl-2-oxopyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCC(C)CCN1CC2(CCCN(C(=O)c3ccn(C)c(=O)c3)C2)CCC1=O
InChIInChI=1S/C21H31N3O3/c1-16(2)6-12-23-14-21(9-5-18(23)25)8-4-10-24(15-21)20(27)17-7-11-22(3)19(26)13-17/h7,11,13,16H,4-6,8-10,12,14-15H2,1-3H3
InChIKeyMPUDXWUEKFSRAP-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.28
Rot. Bonds4

About 2-(3-methylbutyl)-8-(1-methyl-2-oxopyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

2-(3-methylbutyl)-8-(1-methyl-2-oxopyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70747271) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-(3-methylbutyl)-8-(1-methyl-2-oxopyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-8-(1-methyl-2-oxopyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70747271
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name2-(3-methylbutyl)-8-(1-methyl-2-oxopyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCC(C)CCN1CC2(CCCN(C(=O)c3ccn(C)c(=O)c3)C2)CCC1=O
InChIInChI=1S/C21H31N3O3/c1-16(2)6-12-23-14-21(9-5-18(23)25)8-4-10-24(15-21)20(27)17-7-11-22(3)19(26)13-17/h7,11,13,16H,4-6,8-10,12,14-15H2,1-3H3
InChIKeyMPUDXWUEKFSRAP-UHFFFAOYSA-N
XLogP2.28
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-8-(1-methyl-2-oxopyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-methylbutyl)-8-(1-methyl-2-oxopyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70747271) is 2-(3-methylbutyl)-8-(1-methyl-2-oxopyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-methylbutyl)-8-(1-methyl-2-oxopyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-methylbutyl)-8-(1-methyl-2-oxopyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is CC(C)CCN1CC2(CCCN(C(=O)c3ccn(C)c(=O)c3)C2)CCC1=O.
What is the InChIKey of 2-(3-methylbutyl)-8-(1-methyl-2-oxopyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is MPUDXWUEKFSRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16(2)6-12-23-14-21(9-5-18(23)25)8-4-10-24(15-21)20(27)17-7-11-22(3)19(26)13-17/h7,11,13,16H,4-6,8-10,12,14-15H2,1-3H3.
What are the key properties of 2-(3-methylbutyl)-8-(1-methyl-2-oxopyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
2-(3-methylbutyl)-8-(1-methyl-2-oxopyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 373.50 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-8-(1-methyl-2-oxopyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70747271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).