(3-chlorophenyl)-[1-(1-phenyl-1,2,4-triazole-3-carbonyl)-1,4-diazaspiro[5.5]undecan-4-yl]methanone

C25H26ClN5O2 — CID 86688323

IUPAC(3-chlorophenyl)-[1-(1-phenyl-1,2,4-triazole-3-carbonyl)-1,4-diazaspiro[5.5]undecan-4-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ncn(-c3ccccc3)n2)C2(CCCCC2)C1
InChIInChI=1S/C25H26ClN5O2/c26-20-9-7-8-19(16-20)23(32)29-14-15-30(25(17-29)12-5-2-6-13-25)24(33)22-27-18-31(28-22)21-10-3-1-4-11-21/h1,3-4,7-11,16,18H,2,5-6,12-15,17H2
InChIKeyPOJZKQWFJJWJFE-UHFFFAOYSA-N
MW463.97 g/mol
LogP4.22
Rot. Bonds3

About (3-chlorophenyl)-[1-(1-phenyl-1,2,4-triazole-3-carbonyl)-1,4-diazaspiro[5.5]undecan-4-yl]methanone

(3-chlorophenyl)-[1-(1-phenyl-1,2,4-triazole-3-carbonyl)-1,4-diazaspiro[5.5]undecan-4-yl]methanone (PubChem CID 86688323) has the molecular formula C25H26ClN5O2 and a molecular weight of 463.97 g/mol. Its IUPAC name is (3-chlorophenyl)-[1-(1-phenyl-1,2,4-triazole-3-carbonyl)-1,4-diazaspiro[5.5]undecan-4-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[1-(1-phenyl-1,2,4-triazole-3-carbonyl)-1,4-diazaspiro[5.5]undecan-4-yl]methanone
PubChem CID86688323
Molecular FormulaC25H26ClN5O2
Molecular Weight463.97 g/mol
Exact Mass463.18
IUPAC Name(3-chlorophenyl)-[1-(1-phenyl-1,2,4-triazole-3-carbonyl)-1,4-diazaspiro[5.5]undecan-4-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ncn(-c3ccccc3)n2)C2(CCCCC2)C1
InChIInChI=1S/C25H26ClN5O2/c26-20-9-7-8-19(16-20)23(32)29-14-15-30(25(17-29)12-5-2-6-13-25)24(33)22-27-18-31(28-22)21-10-3-1-4-11-21/h1,3-4,7-11,16,18H,2,5-6,12-15,17H2
InChIKeyPOJZKQWFJJWJFE-UHFFFAOYSA-N
XLogP4.22
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[1-(1-phenyl-1,2,4-triazole-3-carbonyl)-1,4-diazaspiro[5.5]undecan-4-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[1-(1-phenyl-1,2,4-triazole-3-carbonyl)-1,4-diazaspiro[5.5]undecan-4-yl]methanone (CID 86688323) is (3-chlorophenyl)-[1-(1-phenyl-1,2,4-triazole-3-carbonyl)-1,4-diazaspiro[5.5]undecan-4-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[1-(1-phenyl-1,2,4-triazole-3-carbonyl)-1,4-diazaspiro[5.5]undecan-4-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[1-(1-phenyl-1,2,4-triazole-3-carbonyl)-1,4-diazaspiro[5.5]undecan-4-yl]methanone is O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ncn(-c3ccccc3)n2)C2(CCCCC2)C1.
What is the InChIKey of (3-chlorophenyl)-[1-(1-phenyl-1,2,4-triazole-3-carbonyl)-1,4-diazaspiro[5.5]undecan-4-yl]methanone?
The InChIKey is POJZKQWFJJWJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2/c26-20-9-7-8-19(16-20)23(32)29-14-15-30(25(17-29)12-5-2-6-13-25)24(33)22-27-18-31(28-22)21-10-3-1-4-11-21/h1,3-4,7-11,16,18H,2,5-6,12-15,17H2.
What are the key properties of (3-chlorophenyl)-[1-(1-phenyl-1,2,4-triazole-3-carbonyl)-1,4-diazaspiro[5.5]undecan-4-yl]methanone?
(3-chlorophenyl)-[1-(1-phenyl-1,2,4-triazole-3-carbonyl)-1,4-diazaspiro[5.5]undecan-4-yl]methanone has a molecular weight of 463.97 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[1-(1-phenyl-1,2,4-triazole-3-carbonyl)-1,4-diazaspiro[5.5]undecan-4-yl]methanone is sourced from PubChem (CID 86688323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).