tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C62H76N14O8 — CID 157159367

About tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 157159367) has the molecular formula C62H76N14O8 and a molecular weight of 1145.38 g/mol. Its IUPAC name is tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 157159367
• Molecular Formula: C62H76N14O8
• Molecular Weight: 1145.38 g/mol
• Exact Mass: 1144.60
• IUPAC Name: tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CC(=O)OC(c1c(C)ccc2c1cnn2C1CCCCO1)c1nccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc12.Cc1ccc2c(cnn2C2CCCCO2)c1Cc1nccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc12
• InChI: InChI=1S/C32H39N7O5.C30H37N7O3/c1-20-9-10-24-23(18-36-39(24)25-8-6-7-17-42-25)26(20)29(43-21(2)40)28-27-22(11-12-33-28)30(35-19-34-27)37-13-15-38(16-14-37)31(41)44-32(3,4)5;1-20-8-9-25-23(18-34-37(25)26-7-5-6-16-39-26)22(20)17-24-27-21(10-11-31-24)28(33-19-32-27)35-12-14-36(15-13-35)29(38)40-30(2,3)4/h9-12,18-19,25,29H,6-8,13-17H2,1-5H3;8-11,18-19,26H,5-7,12-17H2,1-4H3
• InChIKey: AMEOMEJUCNXDHF-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 223.30 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.38
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 157159367) is tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(=O)OC(c1c(C)ccc2c1cnn2C1CCCCO1)c1nccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc12.Cc1ccc2c(cnn2C2CCCCO2)c1Cc1nccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc12.

What is the InChIKey of tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is AMEOMEJUCNXDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O5.C30H37N7O3/c1-20-9-10-24-23(18-36-39(24)25-8-6-7-17-42-25)26(20)29(43-21(2)40)28-27-22(11-12-33-28)30(35-19-34-27)37-13-15-38(16-14-37)31(41)44-32(3,4)5;1-20-8-9-25-23(18-34-37(25)26-7-5-6-16-39-26)22(20)17-24-27-21(10-11-31-24)28(33-19-32-27)35-12-14-36(15-13-35)29(38)40-30(2,3)4/h9-12,18-19,25,29H,6-8,13-17H2,1-5H3;8-11,18-19,26H,5-7,12-17H2,1-4H3.

What are the key properties of tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 1145.38 g/mol, XLogP of 10.12, 9 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[8-[acetyloxy-[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[8-[[5-methyl-1-(oxan-2-yl)indazol-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 157159367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).