(1-phenylcyclopropyl)-[4-(5-propyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone

C23H30N4O — CID 146070395

IUPAC(1-phenylcyclopropyl)-[4-(5-propyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone
SMILESCCCc1nc(C2CN(C(=O)C3(c4ccccc4)CC3)CC23CCCC3)n[nH]1
InChIInChI=1S/C23H30N4O/c1-2-8-19-24-20(26-25-19)18-15-27(16-22(18)11-6-7-12-22)21(28)23(13-14-23)17-9-4-3-5-10-17/h3-5,9-10,18H,2,6-8,11-16H2,1H3,(H,24,25,26)
InChIKeyKMXVHBDCVOJPBU-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.98
Rot. Bonds5

About (1-phenylcyclopropyl)-[4-(5-propyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone

(1-phenylcyclopropyl)-[4-(5-propyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone (PubChem CID 146070395) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is (1-phenylcyclopropyl)-[4-(5-propyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone.

Molecular Properties

Compound Name(1-phenylcyclopropyl)-[4-(5-propyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone
PubChem CID146070395
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name(1-phenylcyclopropyl)-[4-(5-propyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone
SMILESCCCc1nc(C2CN(C(=O)C3(c4ccccc4)CC3)CC23CCCC3)n[nH]1
InChIInChI=1S/C23H30N4O/c1-2-8-19-24-20(26-25-19)18-15-27(16-22(18)11-6-7-12-22)21(28)23(13-14-23)17-9-4-3-5-10-17/h3-5,9-10,18H,2,6-8,11-16H2,1H3,(H,24,25,26)
InChIKeyKMXVHBDCVOJPBU-UHFFFAOYSA-N
XLogP3.98
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 53192155
(3-chloro-4-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone
CID 146070446
[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
CID 155882639
[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 110259293
2-phenylmethoxy-1-[2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 71872803
2-phenylmethoxy-1-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 96511848
[4-(methoxymethyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-(1-phenylcyclopropyl)methanone
CID 91915827
[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(1-phenylcyclopropyl)methanone
CID 91924656
[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 135088921
[(3R)-3-methylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone
CID 81426595
(4-amino-3-ethylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 81457070
(3aR,7aS)-5-methyl-2-(1-phenylcyclopentanecarbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 133132633

Frequently Asked Questions

What is the IUPAC name of (1-phenylcyclopropyl)-[4-(5-propyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone?
The IUPAC name of (1-phenylcyclopropyl)-[4-(5-propyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone (CID 146070395) is (1-phenylcyclopropyl)-[4-(5-propyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone.
What is the SMILES notation for (1-phenylcyclopropyl)-[4-(5-propyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone?
The canonical SMILES for (1-phenylcyclopropyl)-[4-(5-propyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone is CCCc1nc(C2CN(C(=O)C3(c4ccccc4)CC3)CC23CCCC3)n[nH]1.
What is the InChIKey of (1-phenylcyclopropyl)-[4-(5-propyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone?
The InChIKey is KMXVHBDCVOJPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-2-8-19-24-20(26-25-19)18-15-27(16-22(18)11-6-7-12-22)21(28)23(13-14-23)17-9-4-3-5-10-17/h3-5,9-10,18H,2,6-8,11-16H2,1H3,(H,24,25,26).
What are the key properties of (1-phenylcyclopropyl)-[4-(5-propyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone?
(1-phenylcyclopropyl)-[4-(5-propyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone has a molecular weight of 378.52 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylcyclopropyl)-[4-(5-propyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone is sourced from PubChem (CID 146070395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).