tert-butyl 9-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

C36H44N8O4 — CID 165382382

About tert-butyl 9-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 165382382) has the molecular formula C36H44N8O4 and a molecular weight of 652.80 g/mol. Its IUPAC name is tert-butyl 9-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• PubChem CID: 165382382
• Molecular Formula: C36H44N8O4
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.35
• IUPAC Name: tert-butyl 9-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C(=O)OC(C)(C)C)CC5)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)CC2
• InChI: InChI=1S/C36H44N8O4/c1-5-18-43-32(46)27-23-37-33(40-31(27)44(43)29-13-7-24-6-12-28(45)30(24)39-29)38-25-8-10-26(11-9-25)41-19-14-36(15-20-41)16-21-42(22-17-36)34(47)48-35(2,3)4/h5,7-11,13,23,28,45H,1,6,12,14-22H2,2-4H3,(H,37,38,40)
• InChIKey: ROCJLQITOPLNRU-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 130.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The IUPAC name of tert-butyl 9-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 165382382) is tert-butyl 9-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

What is the SMILES notation for tert-butyl 9-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The canonical SMILES for tert-butyl 9-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C(=O)OC(C)(C)C)CC5)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)CC2.

What is the InChIKey of tert-butyl 9-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The InChIKey is ROCJLQITOPLNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N8O4/c1-5-18-43-32(46)27-23-37-33(40-31(27)44(43)29-13-7-24-6-12-28(45)30(24)39-29)38-25-8-10-26(11-9-25)41-19-14-36(15-20-41)16-21-42(22-17-36)34(47)48-35(2,3)4/h5,7-11,13,23,28,45H,1,6,12,14-22H2,2-4H3,(H,37,38,40).

What are the key properties of tert-butyl 9-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

tert-butyl 9-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 652.80 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 165382382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).