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

C20H28N6O4 — CID 154911764

IUPACformic acid;[4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(5-methyl-2H-triazol-4-yl)methanone
SMILESCc1cccc(CN2CCOC3(CCN(C(=O)c4n[nH]nc4C)CC3)C2)n1.O=CO
InChIInChI=1S/C19H26N6O2.CH2O2/c1-14-4-3-5-16(20-14)12-24-10-11-27-19(13-24)6-8-25(9-7-19)18(26)17-15(2)21-23-22-17;2-1-3/h3-5H,6-13H2,1-2H3,(H,21,22,23);1H,(H,2,3)
InChIKeyWFVLPOYVWQLVFP-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.02
Rot. Bonds3

About 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

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 (PubChem CID 154911764) has the molecular formula C20H28N6O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameformic acid;[4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(5-methyl-2H-triazol-4-yl)methanone
PubChem CID154911764
Molecular FormulaC20H28N6O4
Molecular Weight416.48 g/mol
Exact Mass416.22
IUPAC Nameformic acid;[4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(5-methyl-2H-triazol-4-yl)methanone
SMILESCc1cccc(CN2CCOC3(CCN(C(=O)c4n[nH]nc4C)CC3)C2)n1.O=CO
InChIInChI=1S/C19H26N6O2.CH2O2/c1-14-4-3-5-16(20-14)12-24-10-11-27-19(13-24)6-8-25(9-7-19)18(26)17-15(2)21-23-22-17;2-1-3/h3-5H,6-13H2,1-2H3,(H,21,22,23);1H,(H,2,3)
InChIKeyWFVLPOYVWQLVFP-UHFFFAOYSA-N
XLogP1.02
TPSA124.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-methyl-1-[(6S)-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one
CID 97492474
(6-methyl-2-pyridinyl)-[4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97372223
formic acid;[2-[(2-methylpyrimidin-4-yl)methyl]-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone
CID 154922003
[2-methyl-4-[(6-methyl-2-pyridinyl)methyl]morpholin-2-yl]-morpholin-4-ylmethanone
CID 118740287
formic acid;8-(furan-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 155836120
(2-methyl-1,3-thiazol-4-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 131688995
1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one
CID 131689559
1-[(6S)-2-[(6-methyl-2-pyridinyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]ethanone
CID 97494997
4-ethyl-8-[(6-methyl-2-pyridinyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 155836405
pyrazin-2-yl-[4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97450788
4-[(6-methyl-2-pyridinyl)methyl]-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155829039
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(CN2CCOC3(CCN(C(=O)c4n[nH]nc4C)CC3)C2)n1.O=CO.
What is the InChIKey of 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?
The InChIKey is WFVLPOYVWQLVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2.CH2O2/c1-14-4-3-5-16(20-14)12-24-10-11-27-19(13-24)6-8-25(9-7-19)18(26)17-15(2)21-23-22-17;2-1-3/h3-5H,6-13H2,1-2H3,(H,21,22,23);1H,(H,2,3).
What are the key properties of 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?
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 has a molecular weight of 416.48 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154911764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).