8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

C22H32N4O6 — CID 172911262

IUPAC8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
SMILESCc1cc(C)n(CC(=O)N2CCC3(CC2)CC(CN2CCCC2)OC3=O)c(=O)n1.O=CO
InChIInChI=1S/C21H30N4O4.CH2O2/c1-15-11-16(2)25(20(28)22-15)14-18(26)24-9-5-21(6-10-24)12-17(29-19(21)27)13-23-7-3-4-8-23;2-1-3/h11,17H,3-10,12-14H2,1-2H3;1H,(H,2,3)
InChIKeyGTIROXPSNREVKF-UHFFFAOYSA-N
MW448.52 g/mol
LogP0.58
Rot. Bonds4

About 8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (PubChem CID 172911262) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is 8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.

Molecular Properties

Compound Name8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
PubChem CID172911262
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Name8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
SMILESCc1cc(C)n(CC(=O)N2CCC3(CC2)CC(CN2CCCC2)OC3=O)c(=O)n1.O=CO
InChIInChI=1S/C21H30N4O4.CH2O2/c1-15-11-16(2)25(20(28)22-15)14-18(26)24-9-5-21(6-10-24)12-17(29-19(21)27)13-23-7-3-4-8-23;2-1-3/h11,17H,3-10,12-14H2,1-2H3;1H,(H,2,3)
InChIKeyGTIROXPSNREVKF-UHFFFAOYSA-N
XLogP0.58
TPSA122.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

formic acid;8-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172912410
formic acid;methyl 6-methyl-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidine-4-carboxylate
CID 172897109
8-[2-(5-acetylthiophen-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172912421
formic acid;8-[3-(2-oxo-1-pyridinyl)propanoyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172896975
8-(2-indol-1-ylacetyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172670276
formic acid;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172909852
8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172909805
1-[2-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 165418526
formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172912463
8-(4-chloro-1H-pyrazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172912595
8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70704956
6-methyl-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxamide
CID 172661634

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The IUPAC name of 8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (CID 172911262) is 8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.
What is the SMILES notation for 8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The canonical SMILES for 8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is Cc1cc(C)n(CC(=O)N2CCC3(CC2)CC(CN2CCCC2)OC3=O)c(=O)n1.O=CO.
What is the InChIKey of 8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The InChIKey is GTIROXPSNREVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4.CH2O2/c1-15-11-16(2)25(20(28)22-15)14-18(26)24-9-5-21(6-10-24)12-17(29-19(21)27)13-23-7-3-4-8-23;2-1-3/h11,17H,3-10,12-14H2,1-2H3;1H,(H,2,3).
What are the key properties of 8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid has a molecular weight of 448.52 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is sourced from PubChem (CID 172911262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).