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

C29H37N7O3 — CID 139370511

IUPAC3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one
SMILESCn1cc(-c2cc(=O)n(C[C@]3(O)CCN(C(=O)N4CCNC[C@H]4c4ccccc4)CC34CCCC4)cn2)cn1
InChIInChI=1S/C29H37N7O3/c1-33-18-23(16-32-33)24-15-26(37)35(21-31-24)20-29(39)11-13-34(19-28(29)9-5-6-10-28)27(38)36-14-12-30-17-25(36)22-7-3-2-4-8-22/h2-4,7-8,15-16,18,21,25,30,39H,5-6,9-14,17,19-20H2,1H3/t25-,29+/m0/s1
InChIKeyKWYJPJRPTLKYQY-ABYGYWHVSA-N
MW531.66 g/mol
LogP2.41
Rot. Bonds4

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

3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one (PubChem CID 139370511) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 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-(1-methylpyrazol-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one
PubChem CID139370511
Molecular FormulaC29H37N7O3
Molecular Weight531.66 g/mol
Exact Mass531.30
IUPAC Name3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one
SMILESCn1cc(-c2cc(=O)n(C[C@]3(O)CCN(C(=O)N4CCNC[C@H]4c4ccccc4)CC34CCCC4)cn2)cn1
InChIInChI=1S/C29H37N7O3/c1-33-18-23(16-32-33)24-15-26(37)35(21-31-24)20-29(39)11-13-34(19-28(29)9-5-6-10-28)27(38)36-14-12-30-17-25(36)22-7-3-2-4-8-22/h2-4,7-8,15-16,18,21,25,30,39H,5-6,9-14,17,19-20H2,1H3/t25-,29+/m0/s1
InChIKeyKWYJPJRPTLKYQY-ABYGYWHVSA-N
XLogP2.41
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one with MolForge

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Related Compounds

US11807646, Example 183
CID 139370315
US11807646, Example 182
CID 139370435
US11807646, Example 205
CID 139375460
US11807646, Example 172
CID 139375463
US11807646, Example 284
CID 139375488
US11807646, Example 328
CID 139375491
US11807646, Example 178
CID 139375574
US11807646, Example 289
CID 139375668
US11807646, Example 224
CID 139375801
US11807646, Example 285
CID 146671359
US11807646, Example 274
CID 146671365
US11807646, Example 329
CID 149904760

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-(1-methylpyrazol-4-yl)pyrimidin-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-(1-methylpyrazol-4-yl)pyrimidin-4-one (CID 139370511) is 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-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-(1-methylpyrazol-4-yl)pyrimidin-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-(1-methylpyrazol-4-yl)pyrimidin-4-one is Cn1cc(-c2cc(=O)n(C[C@]3(O)CCN(C(=O)N4CCNC[C@H]4c4ccccc4)CC34CCCC4)cn2)cn1.
What is the InChIKey of 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one?
The InChIKey is KWYJPJRPTLKYQY-ABYGYWHVSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-33-18-23(16-32-33)24-15-26(37)35(21-31-24)20-29(39)11-13-34(19-28(29)9-5-6-10-28)27(38)36-14-12-30-17-25(36)22-7-3-2-4-8-22/h2-4,7-8,15-16,18,21,25,30,39H,5-6,9-14,17,19-20H2,1H3/t25-,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-(1-methylpyrazol-4-yl)pyrimidin-4-one?
3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one has a molecular weight of 531.66 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1-methylpyrazol-4-yl)pyrimidin-4-one is sourced from PubChem (CID 139370511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).