1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone

C31H35N5O3 — CID 90335249

About 1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone

1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone (PubChem CID 90335249) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
• PubChem CID: 90335249
• Molecular Formula: C31H35N5O3
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.27
• IUPAC Name: 1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(n2ccc3cnc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1
• InChI: InChI=1S/C31H35N5O3/c1-22(37)35-14-11-27(12-15-35)36-16-10-25-18-32-30(33-31(25)36)24-7-4-8-29(17-24)39-21-28(38)20-34-13-9-23-5-2-3-6-26(23)19-34/h2-8,10,16-18,27-28,38H,9,11-15,19-21H2,1H3
• InChIKey: QYUPUZJNYJVPRA-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone (CID 90335249) is 1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2ccc3cnc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1.

What is the InChIKey of 1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone?

The InChIKey is QYUPUZJNYJVPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-22(37)35-14-11-27(12-15-35)36-16-10-25-18-32-30(33-31(25)36)24-7-4-8-29(17-24)39-21-28(38)20-34-13-9-23-5-2-3-6-26(23)19-34/h2-8,10,16-18,27-28,38H,9,11-15,19-21H2,1H3.

What are the key properties of 1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone?

1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone has a molecular weight of 525.65 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90335249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).