formic acid;2-(pyridin-4-ylmethyl)-8-[3-(1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

C22H28N4O4 — CID 155870326

IUPACformic acid;2-(pyridin-4-ylmethyl)-8-[3-(1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESO=C(CCc1ccc[nH]1)N1CCC2(CC1)CC(=O)N(Cc1ccncc1)C2.O=CO
InChIInChI=1S/C21H26N4O2.CH2O2/c26-19(4-3-18-2-1-9-23-18)24-12-7-21(8-13-24)14-20(27)25(16-21)15-17-5-10-22-11-6-17;2-1-3/h1-2,5-6,9-11,23H,3-4,7-8,12-16H2;1H,(H,2,3)
InChIKeyUQDIHLQLIWIMOR-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.08
Rot. Bonds5

About formic acid;2-(pyridin-4-ylmethyl)-8-[3-(1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

formic acid;2-(pyridin-4-ylmethyl)-8-[3-(1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 155870326) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is formic acid;2-(pyridin-4-ylmethyl)-8-[3-(1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Nameformic acid;2-(pyridin-4-ylmethyl)-8-[3-(1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID155870326
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Nameformic acid;2-(pyridin-4-ylmethyl)-8-[3-(1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESO=C(CCc1ccc[nH]1)N1CCC2(CC1)CC(=O)N(Cc1ccncc1)C2.O=CO
InChIInChI=1S/C21H26N4O2.CH2O2/c26-19(4-3-18-2-1-9-23-18)24-12-7-21(8-13-24)14-20(27)25(16-21)15-17-5-10-22-11-6-17;2-1-3/h1-2,5-6,9-11,23H,3-4,7-8,12-16H2;1H,(H,2,3)
InChIKeyUQDIHLQLIWIMOR-UHFFFAOYSA-N
XLogP2.08
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

formic acid;8-(pyridine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 155826391
9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 98896397
8-(3-methylbut-2-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98894942
2-(pyridin-4-ylmethyl)-8-[(E)-3-thiophen-2-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 131696776
2-benzyl-8-[3-(1-methylpyrazol-4-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72847524
8-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;formic acid
CID 155870802
2-benzyl-8-(2-imidazol-1-ylacetyl)-2,8-diazaspiro[4.5]decan-3-one
CID 70787556
8-(pyridine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98895861
2-[3-oxo-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
CID 86284128
2-benzyl-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
CID 70740477
9-[2-(2-oxopyrimidin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72850315
4-(2-hydroxyethyl)-1-methyl-9-[3-(1H-pyrrol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 131690775

Frequently Asked Questions

What is the IUPAC name of formic acid;2-(pyridin-4-ylmethyl)-8-[3-(1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of formic acid;2-(pyridin-4-ylmethyl)-8-[3-(1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one (CID 155870326) is formic acid;2-(pyridin-4-ylmethyl)-8-[3-(1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for formic acid;2-(pyridin-4-ylmethyl)-8-[3-(1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for formic acid;2-(pyridin-4-ylmethyl)-8-[3-(1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one is O=C(CCc1ccc[nH]1)N1CCC2(CC1)CC(=O)N(Cc1ccncc1)C2.O=CO.
What is the InChIKey of formic acid;2-(pyridin-4-ylmethyl)-8-[3-(1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is UQDIHLQLIWIMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2.CH2O2/c26-19(4-3-18-2-1-9-23-18)24-12-7-21(8-13-24)14-20(27)25(16-21)15-17-5-10-22-11-6-17;2-1-3/h1-2,5-6,9-11,23H,3-4,7-8,12-16H2;1H,(H,2,3).
What are the key properties of formic acid;2-(pyridin-4-ylmethyl)-8-[3-(1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one?
formic acid;2-(pyridin-4-ylmethyl)-8-[3-(1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 412.49 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-(pyridin-4-ylmethyl)-8-[3-(1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 155870326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).