6-(1,3-dihydro-2-benzofuran-5-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one

C33H39N5O4 — CID 146670914

About 6-(1,3-dihydro-2-benzofuran-5-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one

6-(1,3-dihydro-2-benzofuran-5-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one (PubChem CID 146670914) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is 6-(1,3-dihydro-2-benzofuran-5-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(1,3-dihydro-2-benzofuran-5-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
• PubChem CID: 146670914
• Molecular Formula: C33H39N5O4
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.30
• IUPAC Name: 6-(1,3-dihydro-2-benzofuran-5-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
• SMILES: O=C(N1CC[C@@](O)(Cn2cnc(-c3ccc4c(c3)COC4)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
• InChI: InChI=1S/C33H39N5O4/c39-30-17-28(25-8-9-26-19-42-20-27(26)16-25)35-23-37(30)22-33(41)12-14-36(21-32(33)10-4-5-11-32)31(40)38-15-13-34-18-29(38)24-6-2-1-3-7-24/h1-3,6-9,16-17,23,29,34,41H,4-5,10-15,18-22H2/t29-,33+/m0/s1
• InChIKey: CAVSKCWRNHZQLQ-RYCFQHDISA-N
• XLogP: 3.70
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dihydro-2-benzofuran-5-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?

The IUPAC name of 6-(1,3-dihydro-2-benzofuran-5-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one (CID 146670914) is 6-(1,3-dihydro-2-benzofuran-5-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one.

What is the SMILES notation for 6-(1,3-dihydro-2-benzofuran-5-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?

The canonical SMILES for 6-(1,3-dihydro-2-benzofuran-5-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one is O=C(N1CC[C@@](O)(Cn2cnc(-c3ccc4c(c3)COC4)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1.

What is the InChIKey of 6-(1,3-dihydro-2-benzofuran-5-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?

The InChIKey is CAVSKCWRNHZQLQ-RYCFQHDISA-N. The full InChI is InChI=1S/C33H39N5O4/c39-30-17-28(25-8-9-26-19-42-20-27(26)16-25)35-23-37(30)22-33(41)12-14-36(21-32(33)10-4-5-11-32)31(40)38-15-13-34-18-29(38)24-6-2-1-3-7-24/h1-3,6-9,16-17,23,29,34,41H,4-5,10-15,18-22H2/t29-,33+/m0/s1.

What are the key properties of 6-(1,3-dihydro-2-benzofuran-5-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?

6-(1,3-dihydro-2-benzofuran-5-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one has a molecular weight of 569.71 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-dihydro-2-benzofuran-5-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 146670914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).