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

C31H33N5O2 — CID 118619963

About 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

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 (PubChem CID 118619963) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118619963
• Molecular Formula: C31H33N5O2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.26
• IUPAC Name: 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
• SMILES: Cn1cc(-c2ccc(-c3ccc(C4=NC5(CC5)C(=O)N4CCC4CCN(C(=O)C5CC5)C4)cc3)cc2)cn1
• InChI: InChI=1S/C31H33N5O2/c1-34-20-27(18-32-34)24-4-2-22(3-5-24)23-6-8-25(9-7-23)28-33-31(14-15-31)30(38)36(28)17-13-21-12-16-35(19-21)29(37)26-10-11-26/h2-9,18,20-21,26H,10-17,19H2,1H3
• InChIKey: QMJGAKUZEMSIQF-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 70.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cn1cc(-c2ccc(-c3ccc(C4=NC5(CC5)C(=O)N4CCC4CCN(C(=O)C5CC5)C4)cc3)cc2)cn1.

What is the InChIKey of 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?

The InChIKey is QMJGAKUZEMSIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-34-20-27(18-32-34)24-4-2-22(3-5-24)23-6-8-25(9-7-23)28-33-31(14-15-31)30(38)36(28)17-13-21-12-16-35(19-21)29(37)26-10-11-26/h2-9,18,20-21,26H,10-17,19H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 507.64 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118619963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).