[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-hydroxy-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidin-1-yl]-(1-hydroxycyclopropyl)methanone

C30H33N3O4 — CID 129173535

About [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-hydroxy-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidin-1-yl]-(1-hydroxycyclopropyl)methanone

[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-hydroxy-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidin-1-yl]-(1-hydroxycyclopropyl)methanone (PubChem CID 129173535) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-hydroxy-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidin-1-yl]-(1-hydroxycyclopropyl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-hydroxy-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidin-1-yl]-(1-hydroxycyclopropyl)methanone
• PubChem CID: 129173535
• Molecular Formula: C30H33N3O4
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.25
• IUPAC Name: [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-hydroxy-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidin-1-yl]-(1-hydroxycyclopropyl)methanone
• SMILES: O=C(N1CC[C@@H](CN2C(c3ccc(-c4ccc5occc5c4)cc3)=NC3(CCCC3)C2O)C1)C1(O)CC1
• InChI: InChI=1S/C30H33N3O4/c34-27-29(11-1-2-12-29)31-26(33(27)19-20-9-15-32(18-20)28(35)30(36)13-14-30)22-5-3-21(4-6-22)23-7-8-25-24(17-23)10-16-37-25/h3-8,10,16-17,20,27,34,36H,1-2,9,11-15,18-19H2/t20-,27?/m1/s1
• InChIKey: BTAJUTGVKXDTFH-ACVCQEAVSA-N
• XLogP: 4.17
• TPSA: 89.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-hydroxy-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidin-1-yl]-(1-hydroxycyclopropyl)methanone?

The IUPAC name of [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-hydroxy-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidin-1-yl]-(1-hydroxycyclopropyl)methanone (CID 129173535) is [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-hydroxy-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidin-1-yl]-(1-hydroxycyclopropyl)methanone.

What is the SMILES notation for [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-hydroxy-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidin-1-yl]-(1-hydroxycyclopropyl)methanone?

The canonical SMILES for [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-hydroxy-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidin-1-yl]-(1-hydroxycyclopropyl)methanone is O=C(N1CC[C@@H](CN2C(c3ccc(-c4ccc5occc5c4)cc3)=NC3(CCCC3)C2O)C1)C1(O)CC1.

What is the InChIKey of [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-hydroxy-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidin-1-yl]-(1-hydroxycyclopropyl)methanone?

The InChIKey is BTAJUTGVKXDTFH-ACVCQEAVSA-N. The full InChI is InChI=1S/C30H33N3O4/c34-27-29(11-1-2-12-29)31-26(33(27)19-20-9-15-32(18-20)28(35)30(36)13-14-30)22-5-3-21(4-6-22)23-7-8-25-24(17-23)10-16-37-25/h3-8,10,16-17,20,27,34,36H,1-2,9,11-15,18-19H2/t20-,27?/m1/s1.

What are the key properties of [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-hydroxy-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidin-1-yl]-(1-hydroxycyclopropyl)methanone?

[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-hydroxy-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidin-1-yl]-(1-hydroxycyclopropyl)methanone has a molecular weight of 499.61 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-hydroxy-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidin-1-yl]-(1-hydroxycyclopropyl)methanone is sourced from PubChem (CID 129173535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).