3-[7-[3-[[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1-methyl-3a,4-dihydro-2H-pyrazolo[4,3-b]pyridin-3-ylidene]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H40N10O4 — CID 171809034

About 3-[7-[3-[[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1-methyl-3a,4-dihydro-2H-pyrazolo[4,3-b]pyridin-3-ylidene]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[3-[[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1-methyl-3a,4-dihydro-2H-pyrazolo[4,3-b]pyridin-3-ylidene]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171809034) has the molecular formula C42H40N10O4 and a molecular weight of 748.85 g/mol. Its IUPAC name is 3-[7-[3-[[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1-methyl-3a,4-dihydro-2H-pyrazolo[4,3-b]pyridin-3-ylidene]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[3-[[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1-methyl-3a,4-dihydro-2H-pyrazolo[4,3-b]pyridin-3-ylidene]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171809034
• Molecular Formula: C42H40N10O4
• Molecular Weight: 748.85 g/mol
• Exact Mass: 748.32
• IUPAC Name: 3-[7-[3-[[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1-methyl-3a,4-dihydro-2H-pyrazolo[4,3-b]pyridin-3-ylidene]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1nc(-c2cccc3cc(C4=CNC5C(=C4)N(C)N/C5=N\CC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)ncc23)c2n1CCN(C(C)=O)C2
• InChI: InChI=1S/C42H40N10O4/c1-4-36-46-38(35-23-50(24(2)53)16-17-51(35)36)28-11-6-9-26-18-32(44-21-30(26)28)27-19-34-39(45-20-27)40(48-49(34)3)43-15-7-10-25-8-5-12-29-31(25)22-52(42(29)56)33-13-14-37(54)47-41(33)55/h5-6,8-9,11-12,18-21,33,39,45H,4,13-17,22-23H2,1-3H3,(H,43,48)(H,47,54,55)
• InChIKey: XWNVNEQHKQTJFL-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 157.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.85
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-[[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1-methyl-3a,4-dihydro-2H-pyrazolo[4,3-b]pyridin-3-ylidene]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[3-[[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1-methyl-3a,4-dihydro-2H-pyrazolo[4,3-b]pyridin-3-ylidene]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171809034) is 3-[7-[3-[[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1-methyl-3a,4-dihydro-2H-pyrazolo[4,3-b]pyridin-3-ylidene]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[3-[[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1-methyl-3a,4-dihydro-2H-pyrazolo[4,3-b]pyridin-3-ylidene]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[3-[[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1-methyl-3a,4-dihydro-2H-pyrazolo[4,3-b]pyridin-3-ylidene]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1nc(-c2cccc3cc(C4=CNC5C(=C4)N(C)N/C5=N\CC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)ncc23)c2n1CCN(C(C)=O)C2.

What is the InChIKey of 3-[7-[3-[[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1-methyl-3a,4-dihydro-2H-pyrazolo[4,3-b]pyridin-3-ylidene]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is XWNVNEQHKQTJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N10O4/c1-4-36-46-38(35-23-50(24(2)53)16-17-51(35)36)28-11-6-9-26-18-32(44-21-30(26)28)27-19-34-39(45-20-27)40(48-49(34)3)43-15-7-10-25-8-5-12-29-31(25)22-52(42(29)56)33-13-14-37(54)47-41(33)55/h5-6,8-9,11-12,18-21,33,39,45H,4,13-17,22-23H2,1-3H3,(H,43,48)(H,47,54,55).

What are the key properties of 3-[7-[3-[[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1-methyl-3a,4-dihydro-2H-pyrazolo[4,3-b]pyridin-3-ylidene]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[3-[[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1-methyl-3a,4-dihydro-2H-pyrazolo[4,3-b]pyridin-3-ylidene]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 748.85 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-[[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1-methyl-3a,4-dihydro-2H-pyrazolo[4,3-b]pyridin-3-ylidene]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171809034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).