(3R)-4-[5-hydroxy-5-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-2-azaspiro[5.5]undecane-2-carbonyl]-3-phenylpiperazine-1-carboxylic acid

C33H39N5O5 — CID 139370512

IUPAC(3R)-4-[5-hydroxy-5-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-2-azaspiro[5.5]undecane-2-carbonyl]-3-phenylpiperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)N2CCC(O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCCC3)C2)[C@H](c2ccccc2)C1
InChIInChI=1S/C33H39N5O5/c39-29-20-27(25-10-4-1-5-11-25)34-24-37(29)23-33(43)16-17-36(22-32(33)14-8-3-9-15-32)30(40)38-19-18-35(31(41)42)21-28(38)26-12-6-2-7-13-26/h1-2,4-7,10-13,20,24,28,43H,3,8-9,14-19,21-23H2,(H,41,42)/t28-,33?/m0/s1
InChIKeyAPVIONUBKKHRJE-YCIOTGQKSA-N
MW585.71 g/mol
LogP4.45
Rot. Bonds4

About (3R)-4-[5-hydroxy-5-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-2-azaspiro[5.5]undecane-2-carbonyl]-3-phenylpiperazine-1-carboxylic acid

(3R)-4-[5-hydroxy-5-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-2-azaspiro[5.5]undecane-2-carbonyl]-3-phenylpiperazine-1-carboxylic acid (PubChem CID 139370512) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is (3R)-4-[5-hydroxy-5-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-2-azaspiro[5.5]undecane-2-carbonyl]-3-phenylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[5-hydroxy-5-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-2-azaspiro[5.5]undecane-2-carbonyl]-3-phenylpiperazine-1-carboxylic acid
PubChem CID139370512
Molecular FormulaC33H39N5O5
Molecular Weight585.71 g/mol
Exact Mass585.30
IUPAC Name(3R)-4-[5-hydroxy-5-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-2-azaspiro[5.5]undecane-2-carbonyl]-3-phenylpiperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)N2CCC(O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCCC3)C2)[C@H](c2ccccc2)C1
InChIInChI=1S/C33H39N5O5/c39-29-20-27(25-10-4-1-5-11-25)34-24-37(29)23-33(43)16-17-36(22-32(33)14-8-3-9-15-32)30(40)38-19-18-35(31(41)42)21-28(38)26-12-6-2-7-13-26/h1-2,4-7,10-13,20,24,28,43H,3,8-9,14-19,21-23H2,(H,41,42)/t28-,33?/m0/s1
InChIKeyAPVIONUBKKHRJE-YCIOTGQKSA-N
XLogP4.45
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-4-[5-hydroxy-5-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-2-azaspiro[5.5]undecane-2-carbonyl]-3-phenylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

CID 139369772
CID 139369772
CID 139369986
CID 139369986
CID 139370031
CID 139370031
CID 139370133
CID 139370133
CID 139370388
CID 139370388
CID 139370405
CID 139370405
CID 139370412
CID 139370412
CID 139370423
CID 139370423
CID 139370430
CID 139370430
CID 139370440
CID 139370440
CID 139370444
CID 139370444
CID 139370482
CID 139370482

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[5-hydroxy-5-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-2-azaspiro[5.5]undecane-2-carbonyl]-3-phenylpiperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-[5-hydroxy-5-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-2-azaspiro[5.5]undecane-2-carbonyl]-3-phenylpiperazine-1-carboxylic acid (CID 139370512) is (3R)-4-[5-hydroxy-5-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-2-azaspiro[5.5]undecane-2-carbonyl]-3-phenylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[5-hydroxy-5-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-2-azaspiro[5.5]undecane-2-carbonyl]-3-phenylpiperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-[5-hydroxy-5-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-2-azaspiro[5.5]undecane-2-carbonyl]-3-phenylpiperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)N2CCC(O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCCC3)C2)[C@H](c2ccccc2)C1.
What is the InChIKey of (3R)-4-[5-hydroxy-5-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-2-azaspiro[5.5]undecane-2-carbonyl]-3-phenylpiperazine-1-carboxylic acid?
The InChIKey is APVIONUBKKHRJE-YCIOTGQKSA-N. The full InChI is InChI=1S/C33H39N5O5/c39-29-20-27(25-10-4-1-5-11-25)34-24-37(29)23-33(43)16-17-36(22-32(33)14-8-3-9-15-32)30(40)38-19-18-35(31(41)42)21-28(38)26-12-6-2-7-13-26/h1-2,4-7,10-13,20,24,28,43H,3,8-9,14-19,21-23H2,(H,41,42)/t28-,33?/m0/s1.
What are the key properties of (3R)-4-[5-hydroxy-5-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-2-azaspiro[5.5]undecane-2-carbonyl]-3-phenylpiperazine-1-carboxylic acid?
(3R)-4-[5-hydroxy-5-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-2-azaspiro[5.5]undecane-2-carbonyl]-3-phenylpiperazine-1-carboxylic acid has a molecular weight of 585.71 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[5-hydroxy-5-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-2-azaspiro[5.5]undecane-2-carbonyl]-3-phenylpiperazine-1-carboxylic acid is sourced from PubChem (CID 139370512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).