methyl 3-[(3R,4R)-4-[4-hydroxy-4-[(7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carbonyl]-5-(6-methyl-3-pyridinyl)benzoate

C40H42N6O6 — CID 138539624

About methyl 3-[(3R,4R)-4-[4-hydroxy-4-[(7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carbonyl]-5-(6-methyl-3-pyridinyl)benzoate

methyl 3-[(3R,4R)-4-[4-hydroxy-4-[(7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carbonyl]-5-(6-methyl-3-pyridinyl)benzoate (PubChem CID 138539624) has the molecular formula C40H42N6O6 and a molecular weight of 702.81 g/mol. Its IUPAC name is methyl 3-[(3R,4R)-4-[4-hydroxy-4-[(7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carbonyl]-5-(6-methyl-3-pyridinyl)benzoate.

Molecular Properties

• Compound Name: methyl 3-[(3R,4R)-4-[4-hydroxy-4-[(7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carbonyl]-5-(6-methyl-3-pyridinyl)benzoate
• PubChem CID: 138539624
• Molecular Formula: C40H42N6O6
• Molecular Weight: 702.81 g/mol
• Exact Mass: 702.32
• IUPAC Name: methyl 3-[(3R,4R)-4-[4-hydroxy-4-[(7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carbonyl]-5-(6-methyl-3-pyridinyl)benzoate
• SMILES: COC(=O)c1cc(C(=O)N2CC[C@@H](C(=O)N3CCC(O)(Cn4cnc5c(ccn5C)c4=O)CC3)[C@H](c3ccccc3)C2)cc(-c2ccc(C)nc2)c1
• InChI: InChI=1S/C40H42N6O6/c1-26-9-10-28(22-41-26)29-19-30(21-31(20-29)39(50)52-3)36(47)45-16-12-32(34(23-45)27-7-5-4-6-8-27)37(48)44-17-13-40(51,14-18-44)24-46-25-42-35-33(38(46)49)11-15-43(35)2/h4-11,15,19-22,25,32,34,51H,12-14,16-18,23-24H2,1-3H3/t32-,34+/m1/s1
• InChIKey: XDZPTHSZDZJXSM-CWTKIQHKSA-N
• XLogP: 4.19
• TPSA: 139.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.81
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R,4R)-4-[4-hydroxy-4-[(7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carbonyl]-5-(6-methyl-3-pyridinyl)benzoate?

The IUPAC name of methyl 3-[(3R,4R)-4-[4-hydroxy-4-[(7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carbonyl]-5-(6-methyl-3-pyridinyl)benzoate (CID 138539624) is methyl 3-[(3R,4R)-4-[4-hydroxy-4-[(7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carbonyl]-5-(6-methyl-3-pyridinyl)benzoate.

What is the SMILES notation for methyl 3-[(3R,4R)-4-[4-hydroxy-4-[(7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carbonyl]-5-(6-methyl-3-pyridinyl)benzoate?

The canonical SMILES for methyl 3-[(3R,4R)-4-[4-hydroxy-4-[(7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carbonyl]-5-(6-methyl-3-pyridinyl)benzoate is COC(=O)c1cc(C(=O)N2CC[C@@H](C(=O)N3CCC(O)(Cn4cnc5c(ccn5C)c4=O)CC3)[C@H](c3ccccc3)C2)cc(-c2ccc(C)nc2)c1.

What is the InChIKey of methyl 3-[(3R,4R)-4-[4-hydroxy-4-[(7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carbonyl]-5-(6-methyl-3-pyridinyl)benzoate?

The InChIKey is XDZPTHSZDZJXSM-CWTKIQHKSA-N. The full InChI is InChI=1S/C40H42N6O6/c1-26-9-10-28(22-41-26)29-19-30(21-31(20-29)39(50)52-3)36(47)45-16-12-32(34(23-45)27-7-5-4-6-8-27)37(48)44-17-13-40(51,14-18-44)24-46-25-42-35-33(38(46)49)11-15-43(35)2/h4-11,15,19-22,25,32,34,51H,12-14,16-18,23-24H2,1-3H3/t32-,34+/m1/s1.

What are the key properties of methyl 3-[(3R,4R)-4-[4-hydroxy-4-[(7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carbonyl]-5-(6-methyl-3-pyridinyl)benzoate?

methyl 3-[(3R,4R)-4-[4-hydroxy-4-[(7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carbonyl]-5-(6-methyl-3-pyridinyl)benzoate has a molecular weight of 702.81 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3R,4R)-4-[4-hydroxy-4-[(7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carbonyl]-5-(6-methyl-3-pyridinyl)benzoate is sourced from PubChem (CID 138539624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).