2-(3-chloro-4-hydroxyphenyl)-1-[9-(1H-imidazol-5-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone;formic acid

C20H25ClN4O5 — CID 154921205

IUPAC2-(3-chloro-4-hydroxyphenyl)-1-[9-(1H-imidazol-5-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone;formic acid
SMILESO=C(Cc1ccc(O)c(Cl)c1)N1CCC2(CN(Cc3cnc[nH]3)CCO2)C1.O=CO
InChIInChI=1S/C19H23ClN4O3.CH2O2/c20-16-7-14(1-2-17(16)25)8-18(26)24-4-3-19(12-24)11-23(5-6-27-19)10-15-9-21-13-22-15;2-1-3/h1-2,7,9,13,25H,3-6,8,10-12H2,(H,21,22);1H,(H,2,3)
InChIKeyWPQRYCUFBPNZIW-UHFFFAOYSA-N
MW436.90 g/mol
LogP1.52
Rot. Bonds4

About 2-(3-chloro-4-hydroxyphenyl)-1-[9-(1H-imidazol-5-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone;formic acid

2-(3-chloro-4-hydroxyphenyl)-1-[9-(1H-imidazol-5-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone;formic acid (PubChem CID 154921205) has the molecular formula C20H25ClN4O5 and a molecular weight of 436.90 g/mol. Its IUPAC name is 2-(3-chloro-4-hydroxyphenyl)-1-[9-(1H-imidazol-5-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone;formic acid.

Molecular Properties

Compound Name2-(3-chloro-4-hydroxyphenyl)-1-[9-(1H-imidazol-5-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone;formic acid
PubChem CID154921205
Molecular FormulaC20H25ClN4O5
Molecular Weight436.90 g/mol
Exact Mass436.15
IUPAC Name2-(3-chloro-4-hydroxyphenyl)-1-[9-(1H-imidazol-5-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone;formic acid
SMILESO=C(Cc1ccc(O)c(Cl)c1)N1CCC2(CN(Cc3cnc[nH]3)CCO2)C1.O=CO
InChIInChI=1S/C19H23ClN4O3.CH2O2/c20-16-7-14(1-2-17(16)25)8-18(26)24-4-3-19(12-24)11-23(5-6-27-19)10-15-9-21-13-22-15;2-1-3/h1-2,7,9,13,25H,3-6,8,10-12H2,(H,21,22);1H,(H,2,3)
InChIKeyWPQRYCUFBPNZIW-UHFFFAOYSA-N
XLogP1.52
TPSA118.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-1-[9-(1H-imidazol-5-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone;formic acid?
The IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-1-[9-(1H-imidazol-5-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone;formic acid (CID 154921205) is 2-(3-chloro-4-hydroxyphenyl)-1-[9-(1H-imidazol-5-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone;formic acid.
What is the SMILES notation for 2-(3-chloro-4-hydroxyphenyl)-1-[9-(1H-imidazol-5-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone;formic acid?
The canonical SMILES for 2-(3-chloro-4-hydroxyphenyl)-1-[9-(1H-imidazol-5-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone;formic acid is O=C(Cc1ccc(O)c(Cl)c1)N1CCC2(CN(Cc3cnc[nH]3)CCO2)C1.O=CO.
What is the InChIKey of 2-(3-chloro-4-hydroxyphenyl)-1-[9-(1H-imidazol-5-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone;formic acid?
The InChIKey is WPQRYCUFBPNZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3.CH2O2/c20-16-7-14(1-2-17(16)25)8-18(26)24-4-3-19(12-24)11-23(5-6-27-19)10-15-9-21-13-22-15;2-1-3/h1-2,7,9,13,25H,3-6,8,10-12H2,(H,21,22);1H,(H,2,3).
What are the key properties of 2-(3-chloro-4-hydroxyphenyl)-1-[9-(1H-imidazol-5-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone;formic acid?
2-(3-chloro-4-hydroxyphenyl)-1-[9-(1H-imidazol-5-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone;formic acid has a molecular weight of 436.90 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-hydroxyphenyl)-1-[9-(1H-imidazol-5-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]ethanone;formic acid is sourced from PubChem (CID 154921205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).