formic acid;N-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]benzamide

C23H31N3O6 — CID 172909926

IUPACformic acid;N-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]benzamide
SMILESO=C(NCC(=O)N1CCC2(CC1)CC(CN1CCCC1)OC2=O)c1ccccc1.O=CO
InChIInChI=1S/C22H29N3O4.CH2O2/c26-19(15-23-20(27)17-6-2-1-3-7-17)25-12-8-22(9-13-25)14-18(29-21(22)28)16-24-10-4-5-11-24;2-1-3/h1-3,6-7,18H,4-5,8-16H2,(H,23,27);1H,(H,2,3)
InChIKeyMSPLAPGDTXJLRR-UHFFFAOYSA-N
MW445.52 g/mol
LogP1.14
Rot. Bonds5

About formic acid;N-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]benzamide

formic acid;N-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]benzamide (PubChem CID 172909926) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is formic acid;N-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]benzamide.

Molecular Properties

Compound Nameformic acid;N-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]benzamide
PubChem CID172909926
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Nameformic acid;N-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]benzamide
SMILESO=C(NCC(=O)N1CCC2(CC1)CC(CN1CCCC1)OC2=O)c1ccccc1.O=CO
InChIInChI=1S/C22H29N3O4.CH2O2/c26-19(15-23-20(27)17-6-2-1-3-7-17)25-12-8-22(9-13-25)14-18(29-21(22)28)16-24-10-4-5-11-24;2-1-3/h1-3,6-7,18H,4-5,8-16H2,(H,23,27);1H,(H,2,3)
InChIKeyMSPLAPGDTXJLRR-UHFFFAOYSA-N
XLogP1.14
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(imidazol-1-ylmethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide
CID 172656843
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
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;8-(2-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172909852
methyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate
CID 172665315
8-[2-(5-acetylthiophen-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172912421
8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172667141
N-[4-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]phenyl]butanamide
CID 172664145
N-[2-oxo-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]benzamide
CID 35615572
N-[2-oxo-2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)ethyl]benzamide
CID 90618254
formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(1H-indole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172897382
N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 110801022

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]benzamide?
The IUPAC name of formic acid;N-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]benzamide (CID 172909926) is formic acid;N-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]benzamide.
What is the SMILES notation for formic acid;N-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]benzamide?
The canonical SMILES for formic acid;N-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]benzamide is O=C(NCC(=O)N1CCC2(CC1)CC(CN1CCCC1)OC2=O)c1ccccc1.O=CO.
What is the InChIKey of formic acid;N-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]benzamide?
The InChIKey is MSPLAPGDTXJLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4.CH2O2/c26-19(15-23-20(27)17-6-2-1-3-7-17)25-12-8-22(9-13-25)14-18(29-21(22)28)16-24-10-4-5-11-24;2-1-3/h1-3,6-7,18H,4-5,8-16H2,(H,23,27);1H,(H,2,3).
What are the key properties of formic acid;N-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]benzamide?
formic acid;N-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]benzamide has a molecular weight of 445.52 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]benzamide is sourced from PubChem (CID 172909926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).