(1-benzylpyrazol-4-yl)-[8-[5-[(3-chloro-4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]methanone;2,2-dimethylcyclopropane-1-carbaldehyde

C34H40ClN7O2 — CID 170755805

IUPAC(1-benzylpyrazol-4-yl)-[8-[5-[(3-chloro-4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]methanone;2,2-dimethylcyclopropane-1-carbaldehyde
SMILESCC1(C)CC1C=O.Cc1ccc(Cc2nc(C3CN(C(=O)c4cnn(Cc5ccccc5)c4)CC34CN(C)C4)n[nH]2)cc1Cl
InChIInChI=1S/C28H30ClN7O.C6H10O/c1-19-8-9-21(10-24(19)29)11-25-31-26(33-32-25)23-15-35(18-28(23)16-34(2)17-28)27(37)22-12-30-36(14-22)13-20-6-4-3-5-7-20;1-6(2)3-5(6)4-7/h3-10,12,14,23H,11,13,15-18H2,1-2H3,(H,31,32,33);4-5H,3H2,1-2H3
InChIKeySPGOJDJABVZTMO-UHFFFAOYSA-N
MW614.19 g/mol
LogP5.00
Rot. Bonds7

About (1-benzylpyrazol-4-yl)-[8-[5-[(3-chloro-4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]methanone;2,2-dimethylcyclopropane-1-carbaldehyde

(1-benzylpyrazol-4-yl)-[8-[5-[(3-chloro-4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]methanone;2,2-dimethylcyclopropane-1-carbaldehyde (PubChem CID 170755805) has the molecular formula C34H40ClN7O2 and a molecular weight of 614.19 g/mol. Its IUPAC name is (1-benzylpyrazol-4-yl)-[8-[5-[(3-chloro-4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]methanone;2,2-dimethylcyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name(1-benzylpyrazol-4-yl)-[8-[5-[(3-chloro-4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]methanone;2,2-dimethylcyclopropane-1-carbaldehyde
PubChem CID170755805
Molecular FormulaC34H40ClN7O2
Molecular Weight614.19 g/mol
Exact Mass613.29
IUPAC Name(1-benzylpyrazol-4-yl)-[8-[5-[(3-chloro-4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]methanone;2,2-dimethylcyclopropane-1-carbaldehyde
SMILESCC1(C)CC1C=O.Cc1ccc(Cc2nc(C3CN(C(=O)c4cnn(Cc5ccccc5)c4)CC34CN(C)C4)n[nH]2)cc1Cl
InChIInChI=1S/C28H30ClN7O.C6H10O/c1-19-8-9-21(10-24(19)29)11-25-31-26(33-32-25)23-15-35(18-28(23)16-34(2)17-28)27(37)22-12-30-36(14-22)13-20-6-4-3-5-7-20;1-6(2)3-5(6)4-7/h3-10,12,14,23H,11,13,15-18H2,1-2H3,(H,31,32,33);4-5H,3H2,1-2H3
InChIKeySPGOJDJABVZTMO-UHFFFAOYSA-N
XLogP5.00
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.19
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1-benzylpyrazol-4-yl)-[8-[5-[(3-chloro-4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]methanone;2,2-dimethylcyclopropane-1-carbaldehyde with MolForge

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Related Compounds

7-(1-benzylpyrazole-4-carbonyl)-5-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane
CID 170756533
[5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
CID 170757873
[7-(1-benzylpyrazole-4-carbonyl)-5-[5-[(1S)-1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
CID 170756383
2-methyl-6-[1-[[3-(2-phenylethyl)cyclobuta-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxylic acid
CID 174287649
[7-(1-benzylpyrazole-4-carbonyl)-5-[5-(3-ethoxycyclobutyl)-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
CID 170756066
N-benzyl-2-[7-(1-benzylpyrazole-4-carbonyl)-2-formyl-2,7-diazaspiro[3.4]octan-5-yl]-1,3-oxazole-4-carboxamide;1,1-dimethylcyclopropane
CID 170756286
[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone
CID 146068743
(1-benzylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489971
7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-(1,4-oxazepan-6-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 164603989
(3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50984042
N-[(2S,3R)-1-(2-azaspiro[3.3]heptan-2-yl)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 171593743
(5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 164604102

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrazol-4-yl)-[8-[5-[(3-chloro-4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]methanone;2,2-dimethylcyclopropane-1-carbaldehyde?
The IUPAC name of (1-benzylpyrazol-4-yl)-[8-[5-[(3-chloro-4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]methanone;2,2-dimethylcyclopropane-1-carbaldehyde (CID 170755805) is (1-benzylpyrazol-4-yl)-[8-[5-[(3-chloro-4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]methanone;2,2-dimethylcyclopropane-1-carbaldehyde.
What is the SMILES notation for (1-benzylpyrazol-4-yl)-[8-[5-[(3-chloro-4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]methanone;2,2-dimethylcyclopropane-1-carbaldehyde?
The canonical SMILES for (1-benzylpyrazol-4-yl)-[8-[5-[(3-chloro-4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]methanone;2,2-dimethylcyclopropane-1-carbaldehyde is CC1(C)CC1C=O.Cc1ccc(Cc2nc(C3CN(C(=O)c4cnn(Cc5ccccc5)c4)CC34CN(C)C4)n[nH]2)cc1Cl.
What is the InChIKey of (1-benzylpyrazol-4-yl)-[8-[5-[(3-chloro-4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]methanone;2,2-dimethylcyclopropane-1-carbaldehyde?
The InChIKey is SPGOJDJABVZTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O.C6H10O/c1-19-8-9-21(10-24(19)29)11-25-31-26(33-32-25)23-15-35(18-28(23)16-34(2)17-28)27(37)22-12-30-36(14-22)13-20-6-4-3-5-7-20;1-6(2)3-5(6)4-7/h3-10,12,14,23H,11,13,15-18H2,1-2H3,(H,31,32,33);4-5H,3H2,1-2H3.
What are the key properties of (1-benzylpyrazol-4-yl)-[8-[5-[(3-chloro-4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]methanone;2,2-dimethylcyclopropane-1-carbaldehyde?
(1-benzylpyrazol-4-yl)-[8-[5-[(3-chloro-4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]methanone;2,2-dimethylcyclopropane-1-carbaldehyde has a molecular weight of 614.19 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrazol-4-yl)-[8-[5-[(3-chloro-4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methyl-2,6-diazaspiro[3.4]octan-6-yl]methanone;2,2-dimethylcyclopropane-1-carbaldehyde is sourced from PubChem (CID 170755805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).