[4-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone;formic acid

C21H31N5O4 — CID 154911723

IUPAC[4-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone;formic acid
SMILESCCn1cc(CN2CCOC3(CCN(C(=O)c4cccn4C)CC3)C2)cn1.O=CO
InChIInChI=1S/C20H29N5O2.CH2O2/c1-3-25-15-17(13-21-25)14-23-11-12-27-20(16-23)6-9-24(10-7-20)19(26)18-5-4-8-22(18)2;2-1-3/h4-5,8,13,15H,3,6-7,9-12,14,16H2,1-2H3;1H,(H,2,3)
InChIKeyCBBHQXLRBRFIHO-UHFFFAOYSA-N
MW417.51 g/mol
LogP1.45
Rot. Bonds4

About [4-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone;formic acid

[4-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone;formic acid (PubChem CID 154911723) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is [4-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone;formic acid.

Molecular Properties

Compound Name[4-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone;formic acid
PubChem CID154911723
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name[4-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone;formic acid
SMILESCCn1cc(CN2CCOC3(CCN(C(=O)c4cccn4C)CC3)C2)cn1.O=CO
InChIInChI=1S/C20H29N5O2.CH2O2/c1-3-25-15-17(13-21-25)14-23-11-12-27-20(16-23)6-9-24(10-7-20)19(26)18-5-4-8-22(18)2;2-1-3/h4-5,8,13,15H,3,6-7,9-12,14,16H2,1-2H3;1H,(H,2,3)
InChIKeyCBBHQXLRBRFIHO-UHFFFAOYSA-N
XLogP1.45
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[9-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylsulfanylethanone
CID 131940633
3-[5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19491939
1-methyl-6-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]pyridin-2-one
CID 131683845
cyclopent-3-en-1-yl-[9-(1-ethylpyrazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 131895640
formic acid;[4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(5-methyl-2H-triazol-4-yl)methanone
CID 154911764
[4-(furan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyridazin-4-ylmethanone
CID 97450771
(11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(1-methylpyrrol-2-yl)methanone
CID 134070386
3-[[9-(cyclopentanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]benzoic acid;formic acid
CID 154911849
(6-methyl-2-pyridinyl)-[4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97372223
(1-ethylpyrazol-4-yl)-(1-oxa-9-azaspiro[4.6]undecan-9-yl)methanone
CID 74236184
[4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone
CID 97372226
[8-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrrol-2-yl)methanone
CID 97449593

Frequently Asked Questions

What is the IUPAC name of [4-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone;formic acid?
The IUPAC name of [4-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone;formic acid (CID 154911723) is [4-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone;formic acid.
What is the SMILES notation for [4-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone;formic acid?
The canonical SMILES for [4-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone;formic acid is CCn1cc(CN2CCOC3(CCN(C(=O)c4cccn4C)CC3)C2)cn1.O=CO.
What is the InChIKey of [4-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone;formic acid?
The InChIKey is CBBHQXLRBRFIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2.CH2O2/c1-3-25-15-17(13-21-25)14-23-11-12-27-20(16-23)6-9-24(10-7-20)19(26)18-5-4-8-22(18)2;2-1-3/h4-5,8,13,15H,3,6-7,9-12,14,16H2,1-2H3;1H,(H,2,3).
What are the key properties of [4-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone;formic acid?
[4-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone;formic acid has a molecular weight of 417.51 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone;formic acid is sourced from PubChem (CID 154911723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).