(3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid

C30H37N7O5 — CID 139370192

IUPAC(3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
SMILESCn1nccc1-c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCN(C(=O)O)C[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIInChI=1S/C30H37N7O5/c1-33-24(9-13-32-33)23-17-26(38)36(21-31-23)20-30(42)12-14-35(19-29(30)10-5-6-11-29)27(39)37-16-15-34(28(40)41)18-25(37)22-7-3-2-4-8-22/h2-4,7-9,13,17,21,25,42H,5-6,10-12,14-16,18-20H2,1H3,(H,40,41)/t25-,30+/m0/s1
InChIKeyVRLSLVVNMCFXKT-SETSBSEESA-N
MW575.67 g/mol
LogP2.80
Rot. Bonds4

About (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid

(3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid (PubChem CID 139370192) has the molecular formula C30H37N7O5 and a molecular weight of 575.67 g/mol. Its IUPAC name is (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
PubChem CID139370192
Molecular FormulaC30H37N7O5
Molecular Weight575.67 g/mol
Exact Mass575.29
IUPAC Name(3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
SMILESCn1nccc1-c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCN(C(=O)O)C[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIInChI=1S/C30H37N7O5/c1-33-24(9-13-32-33)23-17-26(38)36(21-31-23)20-30(42)12-14-35(19-29(30)10-5-6-11-29)27(39)37-16-15-34(28(40)41)18-25(37)22-7-3-2-4-8-22/h2-4,7-9,13,17,21,25,42H,5-6,10-12,14-16,18-20H2,1H3,(H,40,41)/t25-,30+/m0/s1
InChIKeyVRLSLVVNMCFXKT-SETSBSEESA-N
XLogP2.80
TPSA137.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.67
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

US11807646, Example 182
CID 139370435
US11807646, Example 291
CID 139370511
US11807646, Example 205
CID 139375460
US11807646, Example 284
CID 139375488
US11807646, Example 328
CID 139375491
US11807646, Example 289
CID 139375668
US11807646, Example 224
CID 139375801
US11807646, Example 249
CID 146627515
US11807646, Example 285
CID 146671359
US11807646, Example 329
CID 149904760
US11807646, Example 225
CID 153332368
US11807646, Example 245
CID 155682806

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid (CID 139370192) is (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid is Cn1nccc1-c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCN(C(=O)O)C[C@H]3c3ccccc3)CC23CCCC3)cn1.
What is the InChIKey of (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?
The InChIKey is VRLSLVVNMCFXKT-SETSBSEESA-N. The full InChI is InChI=1S/C30H37N7O5/c1-33-24(9-13-32-33)23-17-26(38)36(21-31-23)20-30(42)12-14-35(19-29(30)10-5-6-11-29)27(39)37-16-15-34(28(40)41)18-25(37)22-7-3-2-4-8-22/h2-4,7-9,13,17,21,25,42H,5-6,10-12,14-16,18-20H2,1H3,(H,40,41)/t25-,30+/m0/s1.
What are the key properties of (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?
(3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid has a molecular weight of 575.67 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid is sourced from PubChem (CID 139370192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).