1-[6-[2-[4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1H-indazol-5-yl]phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C29H30N6O — CID 156792606

IUPAC1-[6-[2-[4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1H-indazol-5-yl]phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CN(CCc3ccc(-c4ccc5[nH]nc(/C=C/c6cnn(C)c6)c5c4)cc3)C2)C1
InChIInChI=1S/C29H30N6O/c1-3-28(36)35-19-29(20-35)17-34(18-29)13-12-21-4-7-23(8-5-21)24-9-11-27-25(14-24)26(31-32-27)10-6-22-15-30-33(2)16-22/h3-11,14-16H,1,12-13,17-20H2,2H3,(H,31,32)/b10-6+
InChIKeyVTGFSECJEHEYBD-UXBLZVDNSA-N
MW478.60 g/mol
LogP4.01
Rot. Bonds7

About 1-[6-[2-[4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1H-indazol-5-yl]phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one

1-[6-[2-[4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1H-indazol-5-yl]phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 156792606) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is 1-[6-[2-[4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1H-indazol-5-yl]phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[2-[4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1H-indazol-5-yl]phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one
PubChem CID156792606
Molecular FormulaC29H30N6O
Molecular Weight478.60 g/mol
Exact Mass478.25
IUPAC Name1-[6-[2-[4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1H-indazol-5-yl]phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CN(CCc3ccc(-c4ccc5[nH]nc(/C=C/c6cnn(C)c6)c5c4)cc3)C2)C1
InChIInChI=1S/C29H30N6O/c1-3-28(36)35-19-29(20-35)17-34(18-29)13-12-21-4-7-23(8-5-21)24-9-11-27-25(14-24)26(31-32-27)10-6-22-15-30-33(2)16-22/h3-11,14-16H,1,12-13,17-20H2,2H3,(H,31,32)/b10-6+
InChIKeyVTGFSECJEHEYBD-UXBLZVDNSA-N
XLogP4.01
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[6-[2-[4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1H-indazol-5-yl]phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

2-[4-[(E)-2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol
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3-(1-methylpyrazol-4-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
CID 95749798
2-[4-[(E)-2-[5-[(3,5-difluorophenyl)sulfonylamino]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]-N-methylacetamide
CID 156734170
N-(2,2-difluoro-3-pyrrolidin-1-ylpropyl)-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide
CID 139431447
5-(4-chloro-5-ethyl-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole
CID 10133119
3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]propanoic acid
CID 43522045
1-[7-[4-(5-methyl-1H-indazol-4-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 146330627
N-[3-[(E)-2-(1-ethylpyrazol-4-yl)ethenyl]-1H-indazol-5-yl]-3,5-difluorobenzenesulfonamide
CID 156734180
3-[3-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-indazol-5-yl]propanoic acid
CID 142112611
(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
CID 129187000
(2'S,3R)-2'-[5-methoxy-3-[(E)-2-[4-(2-morpholin-4-ylethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 70661809
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CID 152830795

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1H-indazol-5-yl]phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[2-[4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1H-indazol-5-yl]phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 156792606) is 1-[6-[2-[4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1H-indazol-5-yl]phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[2-[4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1H-indazol-5-yl]phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[2-[4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1H-indazol-5-yl]phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CN(CCc3ccc(-c4ccc5[nH]nc(/C=C/c6cnn(C)c6)c5c4)cc3)C2)C1.
What is the InChIKey of 1-[6-[2-[4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1H-indazol-5-yl]phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The InChIKey is VTGFSECJEHEYBD-UXBLZVDNSA-N. The full InChI is InChI=1S/C29H30N6O/c1-3-28(36)35-19-29(20-35)17-34(18-29)13-12-21-4-7-23(8-5-21)24-9-11-27-25(14-24)26(31-32-27)10-6-22-15-30-33(2)16-22/h3-11,14-16H,1,12-13,17-20H2,2H3,(H,31,32)/b10-6+.
What are the key properties of 1-[6-[2-[4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1H-indazol-5-yl]phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
1-[6-[2-[4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1H-indazol-5-yl]phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 478.60 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1H-indazol-5-yl]phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 156792606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).