6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one

C29H31N5O2 — CID 90002038

IUPAC6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
SMILESCc1cc(-c2ccc3c(cnn3C)c2)ccc1C1=NC2(CC2)C(=O)N1CC1CCN(C(=O)C2CC2)C1
InChIInChI=1S/C29H31N5O2/c1-18-13-21(22-6-8-25-23(14-22)15-30-32(25)2)5-7-24(18)26-31-29(10-11-29)28(36)34(26)17-19-9-12-33(16-19)27(35)20-3-4-20/h5-8,13-15,19-20H,3-4,9-12,16-17H2,1-2H3
InChIKeyGLFXIUHANULYHY-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.93
Rot. Bonds5

About 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one

6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one (PubChem CID 90002038) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one.

Molecular Properties

Compound Name6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
PubChem CID90002038
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
SMILESCc1cc(-c2ccc3c(cnn3C)c2)ccc1C1=NC2(CC2)C(=O)N1CC1CCN(C(=O)C2CC2)C1
InChIInChI=1S/C29H31N5O2/c1-18-13-21(22-6-8-25-23(14-22)15-30-32(25)2)5-7-24(18)26-31-29(10-11-29)28(36)34(26)17-19-9-12-33(16-19)27(35)20-3-4-20/h5-8,13-15,19-20H,3-4,9-12,16-17H2,1-2H3
InChIKeyGLFXIUHANULYHY-UHFFFAOYSA-N
XLogP3.93
TPSA70.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 123678001
6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1H-indol-6-yl)-3-methylphenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 123941977
2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one
CID 118125397
6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[2-fluoro-4-(1-methylindol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 73388704
methyl 5-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1-methylindazol-5-yl)phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate
CID 123355072
8-acetyl-2-(4-bromophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 90001656
6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1H-indol-6-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 123638207
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(2,3-dihydro-1H-indazol-5-yl)-2-fluorophenyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 129173121
5-[2-fluoro-4-(6-fluoronaphthalen-2-yl)phenyl]-6-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 144586703
6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 118619963
3-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[2-methyl-4-(1-methylbenzimidazol-5-yl)phenyl]imidazol-4-one
CID 118125423
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[5-(1H-indol-6-yl)thiophen-2-yl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 123173310

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The IUPAC name of 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one (CID 90002038) is 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one.
What is the SMILES notation for 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The canonical SMILES for 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one is Cc1cc(-c2ccc3c(cnn3C)c2)ccc1C1=NC2(CC2)C(=O)N1CC1CCN(C(=O)C2CC2)C1.
What is the InChIKey of 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The InChIKey is GLFXIUHANULYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-18-13-21(22-6-8-25-23(14-22)15-30-32(25)2)5-7-24(18)26-31-29(10-11-29)28(36)34(26)17-19-9-12-33(16-19)27(35)20-3-4-20/h5-8,13-15,19-20H,3-4,9-12,16-17H2,1-2H3.
What are the key properties of 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one has a molecular weight of 481.60 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one is sourced from PubChem (CID 90002038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).