3-[[1-[(3S,4S)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one

C33H39N5O3 — CID 138539844

About 3-[[1-[(3S,4S)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one

3-[[1-[(3S,4S)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138539844) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is 3-[[1-[(3S,4S)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[1-[(3S,4S)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138539844
• Molecular Formula: C33H39N5O3
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.31
• IUPAC Name: 3-[[1-[(3S,4S)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one
• SMILES: CCn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@H]4CCN(Cc5ccccc5)C[C@@H]4c4ccccc4)CC3)cnc21
• InChI: InChI=1S/C33H39N5O3/c1-2-36-18-14-28-30(36)34-24-38(32(28)40)23-33(41)15-19-37(20-16-33)31(39)27-13-17-35(21-25-9-5-3-6-10-25)22-29(27)26-11-7-4-8-12-26/h3-12,14,18,24,27,29,41H,2,13,15-17,19-23H2,1H3/t27-,29+/m0/s1
• InChIKey: QWOCSQVGYWQUDM-LMSSTIIKSA-N
• XLogP: 3.88
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3S,4S)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[[1-[(3S,4S)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one (CID 138539844) is 3-[[1-[(3S,4S)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[1-[(3S,4S)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[[1-[(3S,4S)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one is CCn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@H]4CCN(Cc5ccccc5)C[C@@H]4c4ccccc4)CC3)cnc21.

What is the InChIKey of 3-[[1-[(3S,4S)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is QWOCSQVGYWQUDM-LMSSTIIKSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-2-36-18-14-28-30(36)34-24-38(32(28)40)23-33(41)15-19-37(20-16-33)31(39)27-13-17-35(21-25-9-5-3-6-10-25)22-29(27)26-11-7-4-8-12-26/h3-12,14,18,24,27,29,41H,2,13,15-17,19-23H2,1H3/t27-,29+/m0/s1.

What are the key properties of 3-[[1-[(3S,4S)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one?

3-[[1-[(3S,4S)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 553.71 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(3S,4S)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138539844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).