tert-butyl 2-[[1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C37H48N10O5 — CID 177363305

About tert-butyl 2-[[1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-[[1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 177363305) has the molecular formula C37H48N10O5 and a molecular weight of 712.86 g/mol. Its IUPAC name is tert-butyl 2-[[1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 177363305
• Molecular Formula: C37H48N10O5
• Molecular Weight: 712.86 g/mol
• Exact Mass: 712.38
• IUPAC Name: tert-butyl 2-[[1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2cnc(Nc3cnn(C4CCN(C(=O)CN5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)c3)nc2C1
• InChI: InChI=1S/C37H48N10O5/c1-37(2,3)52-36(51)46-13-10-26-20-38-35(41-31(26)23-46)40-27-21-39-47(22-27)29-11-14-45(15-12-29)33(49)24-43-16-18-44(19-17-43)28-6-4-25(5-7-28)30-8-9-32(48)42-34(30)50/h4-7,20-22,29-30H,8-19,23-24H2,1-3H3,(H,38,40,41)(H,42,48,50)
• InChIKey: QYXJCKPRECBSHA-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 158.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.86
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl 2-[[1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 177363305) is tert-butyl 2-[[1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[[1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl 2-[[1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2cnc(Nc3cnn(C4CCN(C(=O)CN5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)c3)nc2C1.

What is the InChIKey of tert-butyl 2-[[1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is QYXJCKPRECBSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N10O5/c1-37(2,3)52-36(51)46-13-10-26-20-38-35(41-31(26)23-46)40-27-21-39-47(22-27)29-11-14-45(15-12-29)33(49)24-43-16-18-44(19-17-43)28-6-4-25(5-7-28)30-8-9-32(48)42-34(30)50/h4-7,20-22,29-30H,8-19,23-24H2,1-3H3,(H,38,40,41)(H,42,48,50).

What are the key properties of tert-butyl 2-[[1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

tert-butyl 2-[[1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 712.86 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 177363305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).