3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-8-[2-(dimethylamino)acetyl]-2-[4-(2,3-dimethyl-1-benzothiophen-5-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C36H43N5O3S — CID 144586655

IUPAC3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-8-[2-(dimethylamino)acetyl]-2-[4-(2,3-dimethyl-1-benzothiophen-5-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1sc2ccc(-c3ccc(C4=NC5(CCN(C(=O)CN(C)C)CC5)C(=O)N4CC4CCN(C(=O)C5CC5)C4)cc3)cc2c1C
InChIInChI=1S/C36H43N5O3S/c1-23-24(2)45-31-12-11-29(19-30(23)31)26-5-7-27(8-6-26)33-37-36(14-17-39(18-15-36)32(42)22-38(3)4)35(44)41(33)21-25-13-16-40(20-25)34(43)28-9-10-28/h5-8,11-12,19,25,28H,9-10,13-18,20-22H2,1-4H3
InChIKeyRDIFYSPRTHBCPH-UHFFFAOYSA-N
MW625.84 g/mol
LogP4.96
Rot. Bonds7

About 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-8-[2-(dimethylamino)acetyl]-2-[4-(2,3-dimethyl-1-benzothiophen-5-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-8-[2-(dimethylamino)acetyl]-2-[4-(2,3-dimethyl-1-benzothiophen-5-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 144586655) has the molecular formula C36H43N5O3S and a molecular weight of 625.84 g/mol. Its IUPAC name is 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-8-[2-(dimethylamino)acetyl]-2-[4-(2,3-dimethyl-1-benzothiophen-5-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-8-[2-(dimethylamino)acetyl]-2-[4-(2,3-dimethyl-1-benzothiophen-5-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID144586655
Molecular FormulaC36H43N5O3S
Molecular Weight625.84 g/mol
Exact Mass625.31
IUPAC Name3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-8-[2-(dimethylamino)acetyl]-2-[4-(2,3-dimethyl-1-benzothiophen-5-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1sc2ccc(-c3ccc(C4=NC5(CCN(C(=O)CN(C)C)CC5)C(=O)N4CC4CCN(C(=O)C5CC5)C4)cc3)cc2c1C
InChIInChI=1S/C36H43N5O3S/c1-23-24(2)45-31-12-11-29(19-30(23)31)26-5-7-27(8-6-26)33-37-36(14-17-39(18-15-36)32(42)22-38(3)4)35(44)41(33)21-25-13-16-40(20-25)34(43)28-9-10-28/h5-8,11-12,19,25,28H,9-10,13-18,20-22H2,1-4H3
InChIKeyRDIFYSPRTHBCPH-UHFFFAOYSA-N
XLogP4.96
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.84
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-8-[2-(dimethylamino)acetyl]-2-[4-(2,3-dimethyl-1-benzothiophen-5-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

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Related Compounds

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
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-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 90002038
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
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
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
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-5,5-dimethylimidazol-4-one
CID 118125374
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-(4-quinolin-6-ylphenyl)imidazol-4-one
CID 118125461
N-[(1R)-5-[4-[6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl]phenyl]-1-fluorocyclohexa-2,4-dien-1-yl]cyclopropanesulfonamide
CID 154402659
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
2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one
CID 131999283
cyclopropyl(pyrrolidin-1-yl)methanone;6-ethyl-5-[4-(3-methylphenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 144586737

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-8-[2-(dimethylamino)acetyl]-2-[4-(2,3-dimethyl-1-benzothiophen-5-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-8-[2-(dimethylamino)acetyl]-2-[4-(2,3-dimethyl-1-benzothiophen-5-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 144586655) is 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-8-[2-(dimethylamino)acetyl]-2-[4-(2,3-dimethyl-1-benzothiophen-5-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-8-[2-(dimethylamino)acetyl]-2-[4-(2,3-dimethyl-1-benzothiophen-5-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-8-[2-(dimethylamino)acetyl]-2-[4-(2,3-dimethyl-1-benzothiophen-5-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1sc2ccc(-c3ccc(C4=NC5(CCN(C(=O)CN(C)C)CC5)C(=O)N4CC4CCN(C(=O)C5CC5)C4)cc3)cc2c1C.
What is the InChIKey of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-8-[2-(dimethylamino)acetyl]-2-[4-(2,3-dimethyl-1-benzothiophen-5-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is RDIFYSPRTHBCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O3S/c1-23-24(2)45-31-12-11-29(19-30(23)31)26-5-7-27(8-6-26)33-37-36(14-17-39(18-15-36)32(42)22-38(3)4)35(44)41(33)21-25-13-16-40(20-25)34(43)28-9-10-28/h5-8,11-12,19,25,28H,9-10,13-18,20-22H2,1-4H3.
What are the key properties of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-8-[2-(dimethylamino)acetyl]-2-[4-(2,3-dimethyl-1-benzothiophen-5-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-8-[2-(dimethylamino)acetyl]-2-[4-(2,3-dimethyl-1-benzothiophen-5-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 625.84 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-8-[2-(dimethylamino)acetyl]-2-[4-(2,3-dimethyl-1-benzothiophen-5-yl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 144586655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).