acetaldehyde;1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-(2-ethyl-4-methylpiperazin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C30H42ClN7O2 — CID 166543520

IUPACacetaldehyde;1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-(2-ethyl-4-methylpiperazin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESCC=O.[H]/N=C/c1c(N)cc(C)c(Cl)c1-c1c(N2CCN(C)CC2CC)nn(C2CC3(C2)CN(C(=O)C=C)C3)c1C
InChIInChI=1S/C28H38ClN7O.C2H4O/c1-6-19-14-33(5)8-9-35(19)27-24(25-21(13-30)22(31)10-17(3)26(25)29)18(4)36(32-27)20-11-28(12-20)15-34(16-28)23(37)7-2;1-2-3/h7,10,13,19-20,30H,2,6,8-9,11-12,14-16,31H2,1,3-5H3;2H,1H3/b30-13+;
InChIKeyMCJVUZASOXZXOI-KNZOYEIVSA-N
MW568.17 g/mol
LogP4.49
Rot. Bonds6

About acetaldehyde;1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-(2-ethyl-4-methylpiperazin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

acetaldehyde;1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-(2-ethyl-4-methylpiperazin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 166543520) has the molecular formula C30H42ClN7O2 and a molecular weight of 568.17 g/mol. Its IUPAC name is acetaldehyde;1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-(2-ethyl-4-methylpiperazin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Nameacetaldehyde;1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-(2-ethyl-4-methylpiperazin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
PubChem CID166543520
Molecular FormulaC30H42ClN7O2
Molecular Weight568.17 g/mol
Exact Mass567.31
IUPAC Nameacetaldehyde;1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-(2-ethyl-4-methylpiperazin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESCC=O.[H]/N=C/c1c(N)cc(C)c(Cl)c1-c1c(N2CCN(C)CC2CC)nn(C2CC3(C2)CN(C(=O)C=C)C3)c1C
InChIInChI=1S/C28H38ClN7O.C2H4O/c1-6-19-14-33(5)8-9-35(19)27-24(25-21(13-30)22(31)10-17(3)26(25)29)18(4)36(32-27)20-11-28(12-20)15-34(16-28)23(37)7-2;1-2-3/h7,10,13,19-20,30H,2,6,8-9,11-12,14-16,31H2,1,3-5H3;2H,1H3/b30-13+;
InChIKeyMCJVUZASOXZXOI-KNZOYEIVSA-N
XLogP4.49
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.17
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-3-propan-2-ylpiperazine-1-carbaldehyde;ethane
CID 166542485
1-[6-[3-(5-acetyl-5,8-diazaspiro[3.5]nonan-8-yl)-4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166543087
1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[8-(1,4-dioxepan-6-ylmethyl)-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166542910
1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-[9-(oxetan-3-yl)-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166543207
1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166543232
1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 156512537
4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-2-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-3-carbonitrile
CID 166543285
(E)-1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[(2S)-4-(1,4-dioxan-2-ylmethyl)-2-ethyl-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-3-chloroprop-2-en-1-one
CID 166543358
1-[6-[4-(5-amino-2,3-dichloro-6-methanimidoylphenyl)-3-[(2R)-4-ethyl-2-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-fluoroprop-2-en-1-one
CID 166542981
N-[2-[[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]amino]ethyl]-N-(2-methylpropyl)acetamide
CID 166543164
3-[1-(2-azaspiro[3.3]heptan-6-yl)-3-(8-cyclobutyl-5,8-diazaspiro[3.5]nonan-5-yl)-5-methylpyrazol-4-yl]-4-chloro-2-methanimidoyl-5-methylaniline
CID 166543447
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166542866

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-(2-ethyl-4-methylpiperazin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of acetaldehyde;1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-(2-ethyl-4-methylpiperazin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 166543520) is acetaldehyde;1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-(2-ethyl-4-methylpiperazin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for acetaldehyde;1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-(2-ethyl-4-methylpiperazin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for acetaldehyde;1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-(2-ethyl-4-methylpiperazin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is CC=O.[H]/N=C/c1c(N)cc(C)c(Cl)c1-c1c(N2CCN(C)CC2CC)nn(C2CC3(C2)CN(C(=O)C=C)C3)c1C.
What is the InChIKey of acetaldehyde;1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-(2-ethyl-4-methylpiperazin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The InChIKey is MCJVUZASOXZXOI-KNZOYEIVSA-N. The full InChI is InChI=1S/C28H38ClN7O.C2H4O/c1-6-19-14-33(5)8-9-35(19)27-24(25-21(13-30)22(31)10-17(3)26(25)29)18(4)36(32-27)20-11-28(12-20)15-34(16-28)23(37)7-2;1-2-3/h7,10,13,19-20,30H,2,6,8-9,11-12,14-16,31H2,1,3-5H3;2H,1H3/b30-13+;.
What are the key properties of acetaldehyde;1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-(2-ethyl-4-methylpiperazin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
acetaldehyde;1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-(2-ethyl-4-methylpiperazin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 568.17 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-(2-ethyl-4-methylpiperazin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166543520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).