1-[6-[4-(1-pyridin-3-ylpyrazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione

C26H21N7O4 — CID 22379541

IUPAC1-[6-[4-(1-pyridin-3-ylpyrazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
SMILESO=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4ccn(-c5cccnc5)n4)cc3)nc2)C(=O)N1
InChIInChI=1S/C26H21N7O4/c34-23-26(24(35)30-25(36)29-23)11-2-13-32(26)18-6-9-22(28-16-18)37-20-7-4-17(5-8-20)21-10-14-33(31-21)19-3-1-12-27-15-19/h1,3-10,12,14-16H,2,11,13H2,(H2,29,30,34,35,36)
InChIKeyYDDNGXZSGODIOC-UHFFFAOYSA-N
MW495.50 g/mol
LogP2.83
Rot. Bonds5

About 1-[6-[4-(1-pyridin-3-ylpyrazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione

1-[6-[4-(1-pyridin-3-ylpyrazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione (PubChem CID 22379541) has the molecular formula C26H21N7O4 and a molecular weight of 495.50 g/mol. Its IUPAC name is 1-[6-[4-(1-pyridin-3-ylpyrazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione.

Molecular Properties

Compound Name1-[6-[4-(1-pyridin-3-ylpyrazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
PubChem CID22379541
Molecular FormulaC26H21N7O4
Molecular Weight495.50 g/mol
Exact Mass495.17
IUPAC Name1-[6-[4-(1-pyridin-3-ylpyrazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
SMILESO=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4ccn(-c5cccnc5)n4)cc3)nc2)C(=O)N1
InChIInChI=1S/C26H21N7O4/c34-23-26(24(35)30-25(36)29-23)11-2-13-32(26)18-6-9-22(28-16-18)37-20-7-4-17(5-8-20)21-10-14-33(31-21)19-3-1-12-27-15-19/h1,3-10,12,14-16H,2,11,13H2,(H2,29,30,34,35,36)
InChIKeyYDDNGXZSGODIOC-UHFFFAOYSA-N
XLogP2.83
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(1-pyridin-3-ylpyrazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The IUPAC name of 1-[6-[4-(1-pyridin-3-ylpyrazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione (CID 22379541) is 1-[6-[4-(1-pyridin-3-ylpyrazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione.
What is the SMILES notation for 1-[6-[4-(1-pyridin-3-ylpyrazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The canonical SMILES for 1-[6-[4-(1-pyridin-3-ylpyrazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione is O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4ccn(-c5cccnc5)n4)cc3)nc2)C(=O)N1.
What is the InChIKey of 1-[6-[4-(1-pyridin-3-ylpyrazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The InChIKey is YDDNGXZSGODIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O4/c34-23-26(24(35)30-25(36)29-23)11-2-13-32(26)18-6-9-22(28-16-18)37-20-7-4-17(5-8-20)21-10-14-33(31-21)19-3-1-12-27-15-19/h1,3-10,12,14-16H,2,11,13H2,(H2,29,30,34,35,36).
What are the key properties of 1-[6-[4-(1-pyridin-3-ylpyrazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
1-[6-[4-(1-pyridin-3-ylpyrazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione has a molecular weight of 495.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(1-pyridin-3-ylpyrazol-3-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione is sourced from PubChem (CID 22379541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).