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

C28H27N3O3 — CID 90001554

IUPAC5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
SMILESO=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4occc4c3)cc2)C1
InChIInChI=1S/C28H27N3O3/c32-26(21-5-6-21)30-13-9-18(16-30)17-31-25(29-28(11-12-28)27(31)33)20-3-1-19(2-4-20)22-7-8-24-23(15-22)10-14-34-24/h1-4,7-8,10,14-15,18,21H,5-6,9,11-13,16-17H2/t18-/m1/s1
InChIKeyWSLDYKVBHVVEBV-GOSISDBHSA-N
MW453.54 g/mol
LogP4.48
Rot. Bonds5

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

5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one (PubChem CID 90001554) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one.

Molecular Properties

Compound Name5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
PubChem CID90001554
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
SMILESO=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4occc4c3)cc2)C1
InChIInChI=1S/C28H27N3O3/c32-26(21-5-6-21)30-13-9-18(16-30)17-31-25(29-28(11-12-28)27(31)33)20-3-1-19(2-4-20)22-7-8-24-23(15-22)10-14-34-24/h1-4,7-8,10,14-15,18,21H,5-6,9,11-13,16-17H2/t18-/m1/s1
InChIKeyWSLDYKVBHVVEBV-GOSISDBHSA-N
XLogP4.48
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The IUPAC name of 5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one (CID 90001554) is 5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one.
What is the SMILES notation for 5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The canonical SMILES for 5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one is O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4occc4c3)cc2)C1.
What is the InChIKey of 5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The InChIKey is WSLDYKVBHVVEBV-GOSISDBHSA-N. The full InChI is InChI=1S/C28H27N3O3/c32-26(21-5-6-21)30-13-9-18(16-30)17-31-25(29-28(11-12-28)27(31)33)20-3-1-19(2-4-20)22-7-8-24-23(15-22)10-14-34-24/h1-4,7-8,10,14-15,18,21H,5-6,9,11-13,16-17H2/t18-/m1/s1.
What are the key properties of 5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one has a molecular weight of 453.54 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-benzofuran-5-yl)phenyl]-6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one is sourced from PubChem (CID 90001554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).