methyl 4-[4-[[1-(8-hydroxy-5,6,7,8-tetrahydroquinolin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylate

C29H32N8O4 — CID 155451538

About methyl 4-[4-[[1-(8-hydroxy-5,6,7,8-tetrahydroquinolin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylate

methyl 4-[4-[[1-(8-hydroxy-5,6,7,8-tetrahydroquinolin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 155451538) has the molecular formula C29H32N8O4 and a molecular weight of 556.63 g/mol. Its IUPAC name is methyl 4-[4-[[1-(8-hydroxy-5,6,7,8-tetrahydroquinolin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-[[1-(8-hydroxy-5,6,7,8-tetrahydroquinolin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 155451538
• Molecular Formula: C29H32N8O4
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.25
• IUPAC Name: methyl 4-[4-[[1-(8-hydroxy-5,6,7,8-tetrahydroquinolin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(=O)OC)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)CCC2
• InChI: InChI=1S/C29H32N8O4/c1-3-13-36-27(39)22-18-30-28(33-26(22)37(36)24-12-7-19-5-4-6-23(38)25(19)32-24)31-20-8-10-21(11-9-20)34-14-16-35(17-15-34)29(40)41-2/h3,7-12,18,23,38H,1,4-6,13-17H2,2H3,(H,30,31,33)
• InChIKey: CJWRNZSSQNTDNY-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 130.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	3.16
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 methyl 4-[4-[[1-(8-hydroxy-5,6,7,8-tetrahydroquinolin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of methyl 4-[4-[[1-(8-hydroxy-5,6,7,8-tetrahydroquinolin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylate (CID 155451538) is methyl 4-[4-[[1-(8-hydroxy-5,6,7,8-tetrahydroquinolin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for methyl 4-[4-[[1-(8-hydroxy-5,6,7,8-tetrahydroquinolin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for methyl 4-[4-[[1-(8-hydroxy-5,6,7,8-tetrahydroquinolin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylate is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(=O)OC)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)CCC2.

What is the InChIKey of methyl 4-[4-[[1-(8-hydroxy-5,6,7,8-tetrahydroquinolin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is CJWRNZSSQNTDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O4/c1-3-13-36-27(39)22-18-30-28(33-26(22)37(36)24-12-7-19-5-4-6-23(38)25(19)32-24)31-20-8-10-21(11-9-20)34-14-16-35(17-15-34)29(40)41-2/h3,7-12,18,23,38H,1,4-6,13-17H2,2H3,(H,30,31,33).

What are the key properties of methyl 4-[4-[[1-(8-hydroxy-5,6,7,8-tetrahydroquinolin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylate?

methyl 4-[4-[[1-(8-hydroxy-5,6,7,8-tetrahydroquinolin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 556.63 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[1-(8-hydroxy-5,6,7,8-tetrahydroquinolin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 155451538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).