2-[[4-[4-amino-1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3H-isoindol-1-one

C30H29N7O2 — CID 118356750

About 2-[[4-[4-amino-1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3H-isoindol-1-one

2-[[4-[4-amino-1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3H-isoindol-1-one (PubChem CID 118356750) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 2-[[4-[4-amino-1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[[4-[4-amino-1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3H-isoindol-1-one
• PubChem CID: 118356750
• Molecular Formula: C30H29N7O2
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.24
• IUPAC Name: 2-[[4-[4-amino-1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3H-isoindol-1-one
• SMILES: C=CC(=O)N1CC2CC(n3nc(-c4ccc(CN5Cc6ccccc6C5=O)cc4)c4c(N)ncnc43)CC2C1
• InChI: InChI=1S/C30H29N7O2/c1-2-25(38)35-15-21-11-23(12-22(21)16-35)37-29-26(28(31)32-17-33-29)27(34-37)19-9-7-18(8-10-19)13-36-14-20-5-3-4-6-24(20)30(36)39/h2-10,17,21-23H,1,11-16H2,(H2,31,32,33)
• InChIKey: QZIMSKTXEDUWOY-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-amino-1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3H-isoindol-1-one?

The IUPAC name of 2-[[4-[4-amino-1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3H-isoindol-1-one (CID 118356750) is 2-[[4-[4-amino-1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[[4-[4-amino-1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3H-isoindol-1-one?

The canonical SMILES for 2-[[4-[4-amino-1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3H-isoindol-1-one is C=CC(=O)N1CC2CC(n3nc(-c4ccc(CN5Cc6ccccc6C5=O)cc4)c4c(N)ncnc43)CC2C1.

What is the InChIKey of 2-[[4-[4-amino-1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3H-isoindol-1-one?

The InChIKey is QZIMSKTXEDUWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-2-25(38)35-15-21-11-23(12-22(21)16-35)37-29-26(28(31)32-17-33-29)27(34-37)19-9-7-18(8-10-19)13-36-14-20-5-3-4-6-24(20)30(36)39/h2-10,17,21-23H,1,11-16H2,(H2,31,32,33).

What are the key properties of 2-[[4-[4-amino-1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3H-isoindol-1-one?

2-[[4-[4-amino-1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 519.61 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-amino-1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 118356750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).