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

C32H37N5O5 — CID 139370342

IUPAC(3R)-4-[(10S)-10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
InChIInChI=1S/C32H37N5O5/c38-28-19-26(24-9-3-1-4-10-24)33-23-36(28)22-32(42)15-16-35(21-31(32)13-7-8-14-31)29(39)37-18-17-34(30(40)41)20-27(37)25-11-5-2-6-12-25/h1-6,9-12,19,23,27,42H,7-8,13-18,20-22H2,(H,40,41)/t27-,32+/m0/s1
InChIKeyYURFZXIPNVJTCP-QVWWMRLHSA-N
MW571.68 g/mol
LogP4.06
Rot. Bonds4

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

(3R)-4-[(10S)-10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid (PubChem CID 139370342) has the molecular formula C32H37N5O5 and a molecular weight of 571.68 g/mol. Its IUPAC name is (3R)-4-[(10S)-10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-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-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
PubChem CID139370342
Molecular FormulaC32H37N5O5
Molecular Weight571.68 g/mol
Exact Mass571.28
IUPAC Name(3R)-4-[(10S)-10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
InChIInChI=1S/C32H37N5O5/c38-28-19-26(24-9-3-1-4-10-24)33-23-36(28)22-32(42)15-16-35(21-31(32)13-7-8-14-31)29(39)37-18-17-34(30(40)41)20-27(37)25-11-5-2-6-12-25/h1-6,9-12,19,23,27,42H,7-8,13-18,20-22H2,(H,40,41)/t27-,32+/m0/s1
InChIKeyYURFZXIPNVJTCP-QVWWMRLHSA-N
XLogP4.06
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(10S)-10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-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-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid (CID 139370342) is (3R)-4-[(10S)-10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-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-[(6-oxo-4-phenylpyrimidin-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-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1.
What is the InChIKey of (3R)-4-[(10S)-10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?
The InChIKey is YURFZXIPNVJTCP-QVWWMRLHSA-N. The full InChI is InChI=1S/C32H37N5O5/c38-28-19-26(24-9-3-1-4-10-24)33-23-36(28)22-32(42)15-16-35(21-31(32)13-7-8-14-31)29(39)37-18-17-34(30(40)41)20-27(37)25-11-5-2-6-12-25/h1-6,9-12,19,23,27,42H,7-8,13-18,20-22H2,(H,40,41)/t27-,32+/m0/s1.
What are the key properties of (3R)-4-[(10S)-10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?
(3R)-4-[(10S)-10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid has a molecular weight of 571.68 g/mol, XLogP of 4.06, 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-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid is sourced from PubChem (CID 139370342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).