2-[4-(1-benzofuran-5-yl)phenyl]-3-[(1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

C30H34N4O4S — CID 123396716

IUPAC2-[4-(1-benzofuran-5-yl)phenyl]-3-[(1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESO=C1N(CC2CCN(S(=O)(=O)N3CCCC3)C2)C(c2ccc(-c3ccc4occc4c3)cc2)=NC12CCCC2
InChIInChI=1S/C30H34N4O4S/c35-29-30(13-1-2-14-30)31-28(24-7-5-23(6-8-24)25-9-10-27-26(19-25)12-18-38-27)34(29)21-22-11-17-33(20-22)39(36,37)32-15-3-4-16-32/h5-10,12,18-19,22H,1-4,11,13-17,20-21H2
InChIKeyVSWWISXHKVPRGJ-UHFFFAOYSA-N
MW546.69 g/mol
LogP4.66
Rot. Bonds6

About 2-[4-(1-benzofuran-5-yl)phenyl]-3-[(1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

2-[4-(1-benzofuran-5-yl)phenyl]-3-[(1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 123396716) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-5-yl)phenyl]-3-[(1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name2-[4-(1-benzofuran-5-yl)phenyl]-3-[(1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID123396716
Molecular FormulaC30H34N4O4S
Molecular Weight546.69 g/mol
Exact Mass546.23
IUPAC Name2-[4-(1-benzofuran-5-yl)phenyl]-3-[(1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESO=C1N(CC2CCN(S(=O)(=O)N3CCCC3)C2)C(c2ccc(-c3ccc4occc4c3)cc2)=NC12CCCC2
InChIInChI=1S/C30H34N4O4S/c35-29-30(13-1-2-14-30)31-28(24-7-5-23(6-8-24)25-9-10-27-26(19-25)12-18-38-27)34(29)21-22-11-17-33(20-22)39(36,37)32-15-3-4-16-32/h5-10,12,18-19,22H,1-4,11,13-17,20-21H2
InChIKeyVSWWISXHKVPRGJ-UHFFFAOYSA-N
XLogP4.66
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(1-benzofuran-5-yl)phenyl]-3-[(1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one with MolForge

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Related Compounds

(R)-5-(4-(benzofuran-5-yl)phenyl)-6-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 90001554
1-[(3R)-3-[[5-[4-(1-benzofuran-5-yl)phenyl]-7-oxo-4,6-diazaspiro[2.4]hept-4-en-6-yl]methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 145960543
5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 145961063
5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 145962120
5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-[(2S)-oxolane-2-carbonyl]pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 145962440
5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 145962726
5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 145963234
(R)-2-(4-(benzofuran-5-yl)phenyl)-1-((1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-4,4-dimethyl-1H-imidazol-5(4H)-one
CID 118125422
(R)-2-(4-(benzofuran-5-yl)phenyl)-1-((1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-4,4-dimethyl-1H-imidazol-5(4H)-one
CID 118125357
(4RS)-2-(4-(Benzofuran-5-yl)phenyl)-1-(((R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-4-methyl-4-phenyl-1H-imidazol-5(4H)-one
CID 118125436
(4RS)-2-(4-(Benzofuran-5-yl)phenyl)-1-(((R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-4-(methoxymethyl)-4-methyl-1H-imidazol-5(4H)-one
CID 118125442
(4RS)-2-(4-(Benzofuran-5-yl)phenyl)-1-(((R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-4-cyclopropyl-4-methyl-1H-imidazol-5(4H)-one
CID 118125476

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[(1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[(1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (CID 123396716) is 2-[4-(1-benzofuran-5-yl)phenyl]-3-[(1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[(1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[(1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is O=C1N(CC2CCN(S(=O)(=O)N3CCCC3)C2)C(c2ccc(-c3ccc4occc4c3)cc2)=NC12CCCC2.
What is the InChIKey of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[(1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is VSWWISXHKVPRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S/c35-29-30(13-1-2-14-30)31-28(24-7-5-23(6-8-24)25-9-10-27-26(19-25)12-18-38-27)34(29)21-22-11-17-33(20-22)39(36,37)32-15-3-4-16-32/h5-10,12,18-19,22H,1-4,11,13-17,20-21H2.
What are the key properties of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[(1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
2-[4-(1-benzofuran-5-yl)phenyl]-3-[(1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 546.69 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[(1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 123396716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).