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

C33H39N5O4 — CID 146627530

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

6-(2,3-dihydro-1-benzofuran-6-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one (PubChem CID 146627530) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is 6-(2,3-dihydro-1-benzofuran-6-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-(2,3-dihydro-1-benzofuran-6-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
• PubChem CID: 146627530
• Molecular Formula: C33H39N5O4
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.30
• IUPAC Name: 6-(2,3-dihydro-1-benzofuran-6-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)OCC4)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
• InChI: InChI=1S/C33H39N5O4/c39-30-19-27(26-9-8-25-10-17-42-29(25)18-26)35-23-37(30)22-33(41)13-15-36(21-32(33)11-4-5-12-32)31(40)38-16-14-34-20-28(38)24-6-2-1-3-7-24/h1-3,6-9,18-19,23,28,34,41H,4-5,10-17,20-22H2/t28-,33+/m0/s1
• InChIKey: XMVFZRPKOSCTED-QPQHGXMVSA-N
• XLogP: 3.61
• 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	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1-benzofuran-6-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-(2,3-dihydro-1-benzofuran-6-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one (CID 146627530) is 6-(2,3-dihydro-1-benzofuran-6-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-(2,3-dihydro-1-benzofuran-6-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-(2,3-dihydro-1-benzofuran-6-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)OCC4)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1.

What is the InChIKey of 6-(2,3-dihydro-1-benzofuran-6-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 XMVFZRPKOSCTED-QPQHGXMVSA-N. The full InChI is InChI=1S/C33H39N5O4/c39-30-19-27(26-9-8-25-10-17-42-29(25)18-26)35-23-37(30)22-33(41)13-15-36(21-32(33)11-4-5-12-32)31(40)38-16-14-34-20-28(38)24-6-2-1-3-7-24/h1-3,6-9,18-19,23,28,34,41H,4-5,10-17,20-22H2/t28-,33+/m0/s1.

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

6-(2,3-dihydro-1-benzofuran-6-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 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3-dihydro-1-benzofuran-6-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 146627530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).