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

C31H38N6O5 — CID 139369895

IUPAC(3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-2-oxo-1-pyridinyl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
SMILESCn1nccc1-c1ccn(C[C@]2(O)CCN(C(=O)N3CCN(C(=O)O)C[C@H]3c3ccccc3)CC23CCCC3)c(=O)c1
InChIInChI=1S/C31H38N6O5/c1-33-25(9-14-32-33)24-10-15-35(27(38)19-24)22-31(42)13-16-36(21-30(31)11-5-6-12-30)28(39)37-18-17-34(29(40)41)20-26(37)23-7-3-2-4-8-23/h2-4,7-10,14-15,19,26,42H,5-6,11-13,16-18,20-22H2,1H3,(H,40,41)/t26-,31+/m0/s1
InChIKeyPBOXESNWYULNFI-SUYBVONHSA-N
MW574.68 g/mol
LogP3.40
Rot. Bonds4

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

(3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-2-oxo-1-pyridinyl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid (PubChem CID 139369895) has the molecular formula C31H38N6O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-2-oxo-1-pyridinyl]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)-2-oxo-1-pyridinyl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
PubChem CID139369895
Molecular FormulaC31H38N6O5
Molecular Weight574.68 g/mol
Exact Mass574.29
IUPAC Name(3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-2-oxo-1-pyridinyl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
SMILESCn1nccc1-c1ccn(C[C@]2(O)CCN(C(=O)N3CCN(C(=O)O)C[C@H]3c3ccccc3)CC23CCCC3)c(=O)c1
InChIInChI=1S/C31H38N6O5/c1-33-25(9-14-32-33)24-10-15-35(27(38)19-24)22-31(42)13-16-36(21-30(31)11-5-6-12-30)28(39)37-18-17-34(29(40)41)20-26(37)23-7-3-2-4-8-23/h2-4,7-10,14-15,19,26,42H,5-6,11-13,16-18,20-22H2,1H3,(H,40,41)/t26-,31+/m0/s1
InChIKeyPBOXESNWYULNFI-SUYBVONHSA-N
XLogP3.40
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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 285
CID 146671359
US11807646, Example 329
CID 149904760
US11807646, Example 225
CID 153332368
3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-3-yl)pyrimidin-4-one
CID 156788000
3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-4-one
CID 166627517
US11807646, Example 179
CID 139370465

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-2-oxo-1-pyridinyl]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)-2-oxo-1-pyridinyl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid (CID 139369895) is (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-2-oxo-1-pyridinyl]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)-2-oxo-1-pyridinyl]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)-2-oxo-1-pyridinyl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid is Cn1nccc1-c1ccn(C[C@]2(O)CCN(C(=O)N3CCN(C(=O)O)C[C@H]3c3ccccc3)CC23CCCC3)c(=O)c1.
What is the InChIKey of (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-2-oxo-1-pyridinyl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?
The InChIKey is PBOXESNWYULNFI-SUYBVONHSA-N. The full InChI is InChI=1S/C31H38N6O5/c1-33-25(9-14-32-33)24-10-15-35(27(38)19-24)22-31(42)13-16-36(21-30(31)11-5-6-12-30)28(39)37-18-17-34(29(40)41)20-26(37)23-7-3-2-4-8-23/h2-4,7-10,14-15,19,26,42H,5-6,11-13,16-18,20-22H2,1H3,(H,40,41)/t26-,31+/m0/s1.
What are the key properties of (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-2-oxo-1-pyridinyl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?
(3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-2-oxo-1-pyridinyl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid has a molecular weight of 574.68 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-2-oxo-1-pyridinyl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid is sourced from PubChem (CID 139369895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).