1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]-4-[2-[(2R)-2-hydroxy-3-(3-quinolin-8-ylphenoxy)propyl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone

C₅₇H₅₉N₉O₄ — CID 145030821

About 1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]-4-[2-[(2R)-2-hydroxy-3-(3-quinolin-8-ylphenoxy)propyl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone

1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]-4-[2-[(2R)-2-hydroxy-3-(3-quinolin-8-ylphenoxy)propyl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone (PubChem CID 145030821) has the molecular formula C₅₇H₅₉N₉O₄ and a molecular weight of 934.16 g/mol. Its IUPAC name is 1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]-4-[2-[(2R)-2-hydroxy-3-(3-quinolin-8-ylphenoxy)propyl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]-4-[2-[(2R)-2-hydroxy-3-(3-quinolin-8-ylphenoxy)propyl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
• PubChem CID: 145030821
• Molecular Formula: C₅₇H₅₉N₉O₄
• Molecular Weight: 934.16 g/mol
• Exact Mass: 933.47
• IUPAC Name: 1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]-4-[2-[(2R)-2-hydroxy-3-(3-quinolin-8-ylphenoxy)propyl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(n2ccc3c(C4CN(C[C@@H](O)COc5cccc(-c6cccc7cccnc67)c5)Cc5ccccc54)nc(-c4ccnc(NCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1
• InChI: InChI=1S/C57H59N9O4/c1-38(67)65-26-20-45(21-27-65)66-28-22-51-55(61-56(62-57(51)66)42-18-24-58-53(30-42)60-31-46(68)34-63-25-19-39-9-2-3-10-43(39)32-63)52-36-64(33-44-11-4-5-16-49(44)52)35-47(69)37-70-48-15-6-13-41(29-48)50-17-7-12-40-14-8-23-59-54(40)50/h2-18,22-24,28-30,45-47,52,68-69H,19-21,25-27,31-37H2,1H3,(H,58,60)/t46?,47-,52?/m1/s1
• InChIKey: UESWYMPZEKLBJD-WSJIOEHMSA-N
• XLogP: 8.11
• TPSA: 145.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.16
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]-4-[2-[(2R)-2-hydroxy-3-(3-quinolin-8-ylphenoxy)propyl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]-4-[2-[(2R)-2-hydroxy-3-(3-quinolin-8-ylphenoxy)propyl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone (CID 145030821) is 1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]-4-[2-[(2R)-2-hydroxy-3-(3-quinolin-8-ylphenoxy)propyl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]-4-[2-[(2R)-2-hydroxy-3-(3-quinolin-8-ylphenoxy)propyl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]-4-[2-[(2R)-2-hydroxy-3-(3-quinolin-8-ylphenoxy)propyl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2ccc3c(C4CN(C[C@@H](O)COc5cccc(-c6cccc7cccnc67)c5)Cc5ccccc54)nc(-c4ccnc(NCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1.

What is the InChIKey of 1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]-4-[2-[(2R)-2-hydroxy-3-(3-quinolin-8-ylphenoxy)propyl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone?

The InChIKey is UESWYMPZEKLBJD-WSJIOEHMSA-N. The full InChI is InChI=1S/C57H59N9O4/c1-38(67)65-26-20-45(21-27-65)66-28-22-51-55(61-56(62-57(51)66)42-18-24-58-53(30-42)60-31-46(68)34-63-25-19-39-9-2-3-10-43(39)32-63)52-36-64(33-44-11-4-5-16-49(44)52)35-47(69)37-70-48-15-6-13-41(29-48)50-17-7-12-40-14-8-23-59-54(40)50/h2-18,22-24,28-30,45-47,52,68-69H,19-21,25-27,31-37H2,1H3,(H,58,60)/t46?,47-,52?/m1/s1.

What are the key properties of 1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]-4-[2-[(2R)-2-hydroxy-3-(3-quinolin-8-ylphenoxy)propyl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone?

1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]-4-[2-[(2R)-2-hydroxy-3-(3-quinolin-8-ylphenoxy)propyl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone has a molecular weight of 934.16 g/mol, XLogP of 8.11, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]-4-[2-[(2R)-2-hydroxy-3-(3-quinolin-8-ylphenoxy)propyl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 145030821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145030821 — identifiers, structure, computed properties (public domain)

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