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

C30H32ClN5O3 — CID 138608283

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

7-(3-chlorophenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138608283) has the molecular formula C30H32ClN5O3 and a molecular weight of 546.07 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(3-chlorophenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138608283
• Molecular Formula: C30H32ClN5O3
• Molecular Weight: 546.07 g/mol
• Exact Mass: 545.22
• IUPAC Name: 7-(3-chlorophenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: O=C([C@@H]1CCNC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3cccc(Cl)c3)c2=O)CC1
• InChI: InChI=1S/C30H32ClN5O3/c31-22-7-4-8-23(17-22)36-14-10-25-27(36)33-20-35(29(25)38)19-30(39)11-15-34(16-12-30)28(37)24-9-13-32-18-26(24)21-5-2-1-3-6-21/h1-8,10,14,17,20,24,26,32,39H,9,11-13,15-16,18-19H2/t24-,26+/m1/s1
• InChIKey: KTQPACWKBOEIMZ-RSXGOPAZSA-N
• XLogP: 3.59
• TPSA: 92.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.07
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-(3-chlorophenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 138608283) is 7-(3-chlorophenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 7-(3-chlorophenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is O=C([C@@H]1CCNC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3cccc(Cl)c3)c2=O)CC1.

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

The InChIKey is KTQPACWKBOEIMZ-RSXGOPAZSA-N. The full InChI is InChI=1S/C30H32ClN5O3/c31-22-7-4-8-23(17-22)36-14-10-25-27(36)33-20-35(29(25)38)19-30(39)11-15-34(16-12-30)28(37)24-9-13-32-18-26(24)21-5-2-1-3-6-21/h1-8,10,14,17,20,24,26,32,39H,9,11-13,15-16,18-19H2/t24-,26+/m1/s1.

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

7-(3-chlorophenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 546.07 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chlorophenyl)-3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138608283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).