1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid

C33H38N4O4 — CID 175786560

IUPAC1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)N2CCC(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)C(c2ccccc2)C1
InChIInChI=1S/C33H38N4O4/c38-30-20-28(24-9-3-1-4-10-24)34-23-36(30)21-27-14-17-35(22-33(27)15-7-8-16-33)32(41)37-18-13-26(31(39)40)19-29(37)25-11-5-2-6-12-25/h1-6,9-12,20,23,26-27,29H,7-8,13-19,21-22H2,(H,39,40)
InChIKeyJXXCRCMLYZTPCE-UHFFFAOYSA-N
MW554.69 g/mol
LogP5.45
Rot. Bonds5

About 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid

1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid (PubChem CID 175786560) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid
PubChem CID175786560
Molecular FormulaC33H38N4O4
Molecular Weight554.69 g/mol
Exact Mass554.29
IUPAC Name1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)N2CCC(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)C(c2ccccc2)C1
InChIInChI=1S/C33H38N4O4/c38-30-20-28(24-9-3-1-4-10-24)34-23-36(30)21-27-14-17-35(22-33(27)15-7-8-16-33)32(41)37-18-13-26(31(39)40)19-29(37)25-11-5-2-6-12-25/h1-6,9-12,20,23,26-27,29H,7-8,13-19,21-22H2,(H,39,40)
InChIKeyJXXCRCMLYZTPCE-UHFFFAOYSA-N
XLogP5.45
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid (CID 175786560) is 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)N2CCC(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)C(c2ccccc2)C1.
What is the InChIKey of 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid?
The InChIKey is JXXCRCMLYZTPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4/c38-30-20-28(24-9-3-1-4-10-24)34-23-36(30)21-27-14-17-35(22-33(27)15-7-8-16-33)32(41)37-18-13-26(31(39)40)19-29(37)25-11-5-2-6-12-25/h1-6,9-12,20,23,26-27,29H,7-8,13-19,21-22H2,(H,39,40).
What are the key properties of 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid?
1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid has a molecular weight of 554.69 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 175786560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).