acetaldehyde;[4-(dimethylamino)pyrazol-1-yl]-[2-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone

C28H35N5O3 — CID 145315954

IUPACacetaldehyde;[4-(dimethylamino)pyrazol-1-yl]-[2-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone
SMILESCC=O.CN(C)c1cnn(C(=O)N2CCC3(CC2)CN(Cc2cccc(Oc4ccccc4)c2)C3)c1
InChIInChI=1S/C26H31N5O2.C2H4O/c1-28(2)22-16-27-31(18-22)25(32)30-13-11-26(12-14-30)19-29(20-26)17-21-7-6-10-24(15-21)33-23-8-4-3-5-9-23;1-2-3/h3-10,15-16,18H,11-14,17,19-20H2,1-2H3;2H,1H3
InChIKeyDTACGQBBZSLUFG-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.51
Rot. Bonds5

About acetaldehyde;[4-(dimethylamino)pyrazol-1-yl]-[2-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone

acetaldehyde;[4-(dimethylamino)pyrazol-1-yl]-[2-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone (PubChem CID 145315954) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is acetaldehyde;[4-(dimethylamino)pyrazol-1-yl]-[2-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone.

Molecular Properties

Compound Nameacetaldehyde;[4-(dimethylamino)pyrazol-1-yl]-[2-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone
PubChem CID145315954
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Nameacetaldehyde;[4-(dimethylamino)pyrazol-1-yl]-[2-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone
SMILESCC=O.CN(C)c1cnn(C(=O)N2CCC3(CC2)CN(Cc2cccc(Oc4ccccc4)c2)C3)c1
InChIInChI=1S/C26H31N5O2.C2H4O/c1-28(2)22-16-27-31(18-22)25(32)30-13-11-26(12-14-30)19-29(20-26)17-21-7-6-10-24(15-21)33-23-8-4-3-5-9-23;1-2-3/h3-10,15-16,18H,11-14,17,19-20H2,1-2H3;2H,1H3
InChIKeyDTACGQBBZSLUFG-UHFFFAOYSA-N
XLogP4.51
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[1-[7-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]acetamide
CID 135375590
[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
CID 158577123
[7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 139417629
acetaldehyde;[2-[(3-chloro-5-phenylmethoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone
CID 145316084
acetaldehyde;[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone
CID 145316044
(4-methylpyrazol-1-yl)-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]methanone
CID 118526605
[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone
CID 155558286
(4-methylpyrazol-1-yl)-[7-[(3-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone
CID 145316137
1-[(3aR,6aS)-5-[methyl-[(3-phenoxyphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxylic acid
CID 139417593
9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 67535423
[(5S)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone
CID 97482755
[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone
CID 145316045

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;[4-(dimethylamino)pyrazol-1-yl]-[2-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone?
The IUPAC name of acetaldehyde;[4-(dimethylamino)pyrazol-1-yl]-[2-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone (CID 145315954) is acetaldehyde;[4-(dimethylamino)pyrazol-1-yl]-[2-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone.
What is the SMILES notation for acetaldehyde;[4-(dimethylamino)pyrazol-1-yl]-[2-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone?
The canonical SMILES for acetaldehyde;[4-(dimethylamino)pyrazol-1-yl]-[2-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone is CC=O.CN(C)c1cnn(C(=O)N2CCC3(CC2)CN(Cc2cccc(Oc4ccccc4)c2)C3)c1.
What is the InChIKey of acetaldehyde;[4-(dimethylamino)pyrazol-1-yl]-[2-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone?
The InChIKey is DTACGQBBZSLUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2.C2H4O/c1-28(2)22-16-27-31(18-22)25(32)30-13-11-26(12-14-30)19-29(20-26)17-21-7-6-10-24(15-21)33-23-8-4-3-5-9-23;1-2-3/h3-10,15-16,18H,11-14,17,19-20H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;[4-(dimethylamino)pyrazol-1-yl]-[2-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone?
acetaldehyde;[4-(dimethylamino)pyrazol-1-yl]-[2-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone has a molecular weight of 489.62 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;[4-(dimethylamino)pyrazol-1-yl]-[2-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone is sourced from PubChem (CID 145315954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).