3-[[9-hydroxy-6-[(2R)-2-phenylpiperazine-1-carbonyl]-6-azaspiro[3.5]nonan-9-yl]methyl]-6-phenylpyrimidin-4-one

C30H35N5O3 — CID 139370430

IUPAC3-[[9-hydroxy-6-[(2R)-2-phenylpiperazine-1-carbonyl]-6-azaspiro[3.5]nonan-9-yl]methyl]-6-phenylpyrimidin-4-one
SMILESO=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIInChI=1S/C30H35N5O3/c36-27-18-25(23-8-3-1-4-9-23)32-22-34(27)21-30(38)14-16-33(20-29(30)12-7-13-29)28(37)35-17-15-31-19-26(35)24-10-5-2-6-11-24/h1-6,8-11,18,22,26,31,38H,7,12-17,19-21H2/t26-,30?/m0/s1
InChIKeyMSGWWGYWYARIQO-PKMDPOOCSA-N
MW513.64 g/mol
LogP3.28
Rot. Bonds4

About 3-[[9-hydroxy-6-[(2R)-2-phenylpiperazine-1-carbonyl]-6-azaspiro[3.5]nonan-9-yl]methyl]-6-phenylpyrimidin-4-one

3-[[9-hydroxy-6-[(2R)-2-phenylpiperazine-1-carbonyl]-6-azaspiro[3.5]nonan-9-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 139370430) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-[[9-hydroxy-6-[(2R)-2-phenylpiperazine-1-carbonyl]-6-azaspiro[3.5]nonan-9-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[9-hydroxy-6-[(2R)-2-phenylpiperazine-1-carbonyl]-6-azaspiro[3.5]nonan-9-yl]methyl]-6-phenylpyrimidin-4-one
PubChem CID139370430
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name3-[[9-hydroxy-6-[(2R)-2-phenylpiperazine-1-carbonyl]-6-azaspiro[3.5]nonan-9-yl]methyl]-6-phenylpyrimidin-4-one
SMILESO=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIInChI=1S/C30H35N5O3/c36-27-18-25(23-8-3-1-4-9-23)32-22-34(27)21-30(38)14-16-33(20-29(30)12-7-13-29)28(37)35-17-15-31-19-26(35)24-10-5-2-6-11-24/h1-6,8-11,18,22,26,31,38H,7,12-17,19-21H2/t26-,30?/m0/s1
InChIKeyMSGWWGYWYARIQO-PKMDPOOCSA-N
XLogP3.28
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US11807646, Example 320
CID 139369772
US11807646, Example 330
CID 139369896
US11807646, Example 315
CID 139369986
US11807646, Example 210
CID 139370031
US11807646, Example 288
CID 139370388
US11807646, Example 290
CID 139370405
US11807646, Example 278
CID 139370412
US11807646, Example 314
CID 139370423
US11807646, Example 300
CID 139370440
US11807646, Example 319
CID 139370444
US11807646, Example 316
CID 139370482
US11807646, Example 292
CID 139370490

Frequently Asked Questions

What is the IUPAC name of 3-[[9-hydroxy-6-[(2R)-2-phenylpiperazine-1-carbonyl]-6-azaspiro[3.5]nonan-9-yl]methyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[[9-hydroxy-6-[(2R)-2-phenylpiperazine-1-carbonyl]-6-azaspiro[3.5]nonan-9-yl]methyl]-6-phenylpyrimidin-4-one (CID 139370430) is 3-[[9-hydroxy-6-[(2R)-2-phenylpiperazine-1-carbonyl]-6-azaspiro[3.5]nonan-9-yl]methyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[[9-hydroxy-6-[(2R)-2-phenylpiperazine-1-carbonyl]-6-azaspiro[3.5]nonan-9-yl]methyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[[9-hydroxy-6-[(2R)-2-phenylpiperazine-1-carbonyl]-6-azaspiro[3.5]nonan-9-yl]methyl]-6-phenylpyrimidin-4-one is O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCC2)C1)N1CCNC[C@H]1c1ccccc1.
What is the InChIKey of 3-[[9-hydroxy-6-[(2R)-2-phenylpiperazine-1-carbonyl]-6-azaspiro[3.5]nonan-9-yl]methyl]-6-phenylpyrimidin-4-one?
The InChIKey is MSGWWGYWYARIQO-PKMDPOOCSA-N. The full InChI is InChI=1S/C30H35N5O3/c36-27-18-25(23-8-3-1-4-9-23)32-22-34(27)21-30(38)14-16-33(20-29(30)12-7-13-29)28(37)35-17-15-31-19-26(35)24-10-5-2-6-11-24/h1-6,8-11,18,22,26,31,38H,7,12-17,19-21H2/t26-,30?/m0/s1.
What are the key properties of 3-[[9-hydroxy-6-[(2R)-2-phenylpiperazine-1-carbonyl]-6-azaspiro[3.5]nonan-9-yl]methyl]-6-phenylpyrimidin-4-one?
3-[[9-hydroxy-6-[(2R)-2-phenylpiperazine-1-carbonyl]-6-azaspiro[3.5]nonan-9-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 513.64 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-hydroxy-6-[(2R)-2-phenylpiperazine-1-carbonyl]-6-azaspiro[3.5]nonan-9-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 139370430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).