3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

C32H35N5O4 — CID 138539992

IUPAC3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(C(=O)c5ccccc5)C[C@H]4c4ccccc4)CC3)cnc21
InChIInChI=1S/C32H35N5O4/c1-34-16-12-26-28(34)33-22-37(31(26)40)21-32(41)14-18-35(19-15-32)30(39)25-13-17-36(29(38)24-10-6-3-7-11-24)20-27(25)23-8-4-2-5-9-23/h2-12,16,22,25,27,41H,13-15,17-21H2,1H3/t25-,27+/m1/s1
InChIKeyBODHSEIWCXZDLP-VPUSJEBWSA-N
MW553.66 g/mol
LogP3.03
Rot. Bonds5

About 3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138539992) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is 3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138539992
Molecular FormulaC32H35N5O4
Molecular Weight553.66 g/mol
Exact Mass553.27
IUPAC Name3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(C(=O)c5ccccc5)C[C@H]4c4ccccc4)CC3)cnc21
InChIInChI=1S/C32H35N5O4/c1-34-16-12-26-28(34)33-22-37(31(26)40)21-32(41)14-18-35(19-15-32)30(39)25-13-17-36(29(38)24-10-6-3-7-11-24)20-27(25)23-8-4-2-5-9-23/h2-12,16,22,25,27,41H,13-15,17-21H2,1H3/t25-,27+/m1/s1
InChIKeyBODHSEIWCXZDLP-VPUSJEBWSA-N
XLogP3.03
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-(4-phenylphenyl)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide
CID 73349156
US11046681, Example 130
CID 132211724
US11046681, Example 166
CID 138609582
US11046681, Example 141
CID 138609591
US11046681, Example 117
CID 132211727
US11046681, Example 121
CID 132211751
US11046681, Example 187
CID 132211804
US11046681, Example 104
CID 132211822
US11046681, Example 180
CID 132211855
US11046681, Example 143
CID 138608244
US11046681, Example 101
CID 138608251
US11046681, Example 142
CID 138608283

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 138539992) is 3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is Cn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(C(=O)c5ccccc5)C[C@H]4c4ccccc4)CC3)cnc21.
What is the InChIKey of 3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is BODHSEIWCXZDLP-VPUSJEBWSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-34-16-12-26-28(34)33-22-37(31(26)40)21-32(41)14-18-35(19-15-32)30(39)25-13-17-36(29(38)24-10-6-3-7-11-24)20-27(25)23-8-4-2-5-9-23/h2-12,16,22,25,27,41H,13-15,17-21H2,1H3/t25-,27+/m1/s1.
What are the key properties of 3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 553.66 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138539992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).