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

C32H36FN5O5 — CID 139369851

IUPAC(3R)-4-[(10S)-10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4cccc(F)c4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
InChIInChI=1S/C32H36FN5O5/c33-25-10-6-9-24(17-25)26-18-28(39)37(22-34-26)21-32(43)13-14-36(20-31(32)11-4-5-12-31)29(40)38-16-15-35(30(41)42)19-27(38)23-7-2-1-3-8-23/h1-3,6-10,17-18,22,27,43H,4-5,11-16,19-21H2,(H,41,42)/t27-,32+/m0/s1
InChIKeyBSAZBECNAPYQDW-QVWWMRLHSA-N
MW589.67 g/mol
LogP4.20
Rot. Bonds4

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

(3R)-4-[(10S)-10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid (PubChem CID 139369851) has the molecular formula C32H36FN5O5 and a molecular weight of 589.67 g/mol. Its IUPAC name is (3R)-4-[(10S)-10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[(10S)-10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
PubChem CID139369851
Molecular FormulaC32H36FN5O5
Molecular Weight589.67 g/mol
Exact Mass589.27
IUPAC Name(3R)-4-[(10S)-10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4cccc(F)c4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
InChIInChI=1S/C32H36FN5O5/c33-25-10-6-9-24(17-25)26-18-28(39)37(22-34-26)21-32(43)13-14-36(20-31(32)11-4-5-12-31)29(40)38-16-15-35(30(41)42)19-27(38)23-7-2-1-3-8-23/h1-3,6-10,17-18,22,27,43H,4-5,11-16,19-21H2,(H,41,42)/t27-,32+/m0/s1
InChIKeyBSAZBECNAPYQDW-QVWWMRLHSA-N
XLogP4.20
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-4-[(10S)-10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid 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 (3R)-4-[(10S)-10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-[(10S)-10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid (CID 139369851) is (3R)-4-[(10S)-10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[(10S)-10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-[(10S)-10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4cccc(F)c4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1.
What is the InChIKey of (3R)-4-[(10S)-10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?
The InChIKey is BSAZBECNAPYQDW-QVWWMRLHSA-N. The full InChI is InChI=1S/C32H36FN5O5/c33-25-10-6-9-24(17-25)26-18-28(39)37(22-34-26)21-32(43)13-14-36(20-31(32)11-4-5-12-31)29(40)38-16-15-35(30(41)42)19-27(38)23-7-2-1-3-8-23/h1-3,6-10,17-18,22,27,43H,4-5,11-16,19-21H2,(H,41,42)/t27-,32+/m0/s1.
What are the key properties of (3R)-4-[(10S)-10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?
(3R)-4-[(10S)-10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid has a molecular weight of 589.67 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(10S)-10-[[4-(3-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid is sourced from PubChem (CID 139369851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).