3-[[10-hydroxy-7-[(3R,4R)-3-phenylpiperidine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

C32H38N4O3 — CID 146660011

IUPAC3-[[10-hydroxy-7-[(3R,4R)-3-phenylpiperidine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
SMILESO=C([C@@H]1CCNC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIInChI=1S/C32H38N4O3/c37-29-19-28(25-11-5-2-6-12-25)34-23-36(29)22-32(39)16-18-35(21-31(32)14-7-8-15-31)30(38)26-13-17-33-20-27(26)24-9-3-1-4-10-24/h1-6,9-12,19,23,26-27,33,39H,7-8,13-18,20-22H2/t26-,27+,32?/m1/s1
InChIKeyRAPRNOQRAKKDEJ-QUFSWRCJSA-N
MW526.68 g/mol
LogP3.83
Rot. Bonds5

About 3-[[10-hydroxy-7-[(3R,4R)-3-phenylpiperidine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

3-[[10-hydroxy-7-[(3R,4R)-3-phenylpiperidine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 146660011) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is 3-[[10-hydroxy-7-[(3R,4R)-3-phenylpiperidine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[10-hydroxy-7-[(3R,4R)-3-phenylpiperidine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
PubChem CID146660011
Molecular FormulaC32H38N4O3
Molecular Weight526.68 g/mol
Exact Mass526.29
IUPAC Name3-[[10-hydroxy-7-[(3R,4R)-3-phenylpiperidine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
SMILESO=C([C@@H]1CCNC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIInChI=1S/C32H38N4O3/c37-29-19-28(25-11-5-2-6-12-25)34-23-36(29)22-32(39)16-18-35(21-31(32)14-7-8-15-31)30(38)26-13-17-33-20-27(26)24-9-3-1-4-10-24/h1-6,9-12,19,23,26-27,33,39H,7-8,13-18,20-22H2/t26-,27+,32?/m1/s1
InChIKeyRAPRNOQRAKKDEJ-QUFSWRCJSA-N
XLogP3.83
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[10-hydroxy-7-[(3R,4R)-3-phenylpiperidine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[[10-hydroxy-7-[(3R,4R)-3-phenylpiperidine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (CID 146660011) is 3-[[10-hydroxy-7-[(3R,4R)-3-phenylpiperidine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[[10-hydroxy-7-[(3R,4R)-3-phenylpiperidine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[[10-hydroxy-7-[(3R,4R)-3-phenylpiperidine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is O=C([C@@H]1CCNC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1.
What is the InChIKey of 3-[[10-hydroxy-7-[(3R,4R)-3-phenylpiperidine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The InChIKey is RAPRNOQRAKKDEJ-QUFSWRCJSA-N. The full InChI is InChI=1S/C32H38N4O3/c37-29-19-28(25-11-5-2-6-12-25)34-23-36(29)22-32(39)16-18-35(21-31(32)14-7-8-15-31)30(38)26-13-17-33-20-27(26)24-9-3-1-4-10-24/h1-6,9-12,19,23,26-27,33,39H,7-8,13-18,20-22H2/t26-,27+,32?/m1/s1.
What are the key properties of 3-[[10-hydroxy-7-[(3R,4R)-3-phenylpiperidine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
3-[[10-hydroxy-7-[(3R,4R)-3-phenylpiperidine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 526.68 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[10-hydroxy-7-[(3R,4R)-3-phenylpiperidine-4-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 146660011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).