3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one

C32H37N5O4 — CID 138609584

About 3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one

3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138609584) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138609584
• Molecular Formula: C32H37N5O4
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.28
• IUPAC Name: 3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(C)C[C@H]5c5ccccc5)CC4)cnc32)cc1
• InChI: InChI=1S/C32H37N5O4/c1-34-16-12-26(28(20-34)23-6-4-3-5-7-23)30(38)35-18-14-32(40,15-19-35)21-36-22-33-29-27(31(36)39)13-17-37(29)24-8-10-25(41-2)11-9-24/h3-11,13,17,22,26,28,40H,12,14-16,18-21H2,1-2H3/t26-,28+/m1/s1
• InChIKey: GCHAUGKEAKCHGA-IAPPQJPRSA-N
• XLogP: 3.28
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 138609584) is 3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(C)C[C@H]5c5ccccc5)CC4)cnc32)cc1.

What is the InChIKey of 3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is GCHAUGKEAKCHGA-IAPPQJPRSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-34-16-12-26(28(20-34)23-6-4-3-5-7-23)30(38)35-18-14-32(40,15-19-35)21-36-22-33-29-27(31(36)39)13-17-37(29)24-8-10-25(41-2)11-9-24/h3-11,13,17,22,26,28,40H,12,14-16,18-21H2,1-2H3/t26-,28+/m1/s1.

What are the key properties of 3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?

3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 555.68 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-hydroxy-1-[(3R,4R)-1-methyl-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138609584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).