About 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-one
3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-one (PubChem CID 139370405) has the molecular formula C29H40N6O3
and a molecular weight of 520.68 g/mol. Its IUPAC name is 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-one.
Molecular Properties
| Compound Name | 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-one |
|---|
| PubChem CID | 139370405 |
|---|
| Molecular Formula | C29H40N6O3 |
|---|
| Molecular Weight | 520.68 g/mol |
|---|
| Exact Mass | 520.32 |
|---|
| IUPAC Name | 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-one |
|---|
| SMILES | O=C(N1CC[C@@](O)(Cn2cnc(N3CCCC3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1 |
|---|
| InChI | InChI=1S/C29H40N6O3/c36-26-18-25(32-14-6-7-15-32)31-22-34(26)21-29(38)12-16-33(20-28(29)10-4-5-11-28)27(37)35-17-13-30-19-24(35)23-8-2-1-3-9-23/h1-3,8-9,18,22,24,30,38H,4-7,10-17,19-21H2/t24-,29+/m0/s1 |
|---|
| InChIKey | IEFNSIIZJPZWEA-PWUYWRBVSA-N |
|---|
| XLogP | 2.61 |
|---|
| TPSA | 93.94 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 520.68 |
| LogP ≤ 5 | 2.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-one?
The IUPAC name of 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-one (CID 139370405) is 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-one?
The canonical SMILES for 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-one is O=C(N1CC[C@@](O)(Cn2cnc(N3CCCC3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1.
What is the InChIKey of 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-one?
The InChIKey is IEFNSIIZJPZWEA-PWUYWRBVSA-N. The full InChI is InChI=1S/C29H40N6O3/c36-26-18-25(32-14-6-7-15-32)31-22-34(26)21-29(38)12-16-33(20-28(29)10-4-5-11-28)27(37)35-17-13-30-19-24(35)23-8-2-1-3-9-23/h1-3,8-9,18,22,24,30,38H,4-7,10-17,19-21H2/t24-,29+/m0/s1.
What are the key properties of 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-one?
3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-one has a molecular weight of 520.68 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-one is sourced from PubChem (CID 139370405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).