tert-butyl 2-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C48H56N10O4 — CID 177364404

About tert-butyl 2-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 177364404) has the molecular formula C48H56N10O4 and a molecular weight of 837.04 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 177364404
• Molecular Formula: C48H56N10O4
• Molecular Weight: 837.04 g/mol
• Exact Mass: 836.45
• IUPAC Name: tert-butyl 2-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: Cc1cc(N2CC3(C2)CN(C2CCN(c4ccc(Nc5ncc6c(n5)CN(C(=O)OC(C)(C)C)CC6)cc4)CC2)C3)ccc1-c1cccc2c(C3CCC(=O)NC3=O)nn(C)c12
• InChI: InChI=1S/C48H56N10O4/c1-30-23-35(13-14-36(30)37-7-6-8-38-42(53-54(5)43(37)38)39-15-16-41(59)52-44(39)60)58-28-48(29-58)26-57(27-48)34-18-21-55(22-19-34)33-11-9-32(10-12-33)50-45-49-24-31-17-20-56(25-40(31)51-45)46(61)62-47(2,3)4/h6-14,23-24,34,39H,15-22,25-29H2,1-5H3,(H,49,50,51)(H,52,59,60)
• InChIKey: WMUXBRGWVLHIPX-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 141.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.04
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl 2-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 177364404) is tert-butyl 2-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1cc(N2CC3(C2)CN(C2CCN(c4ccc(Nc5ncc6c(n5)CN(C(=O)OC(C)(C)C)CC6)cc4)CC2)C3)ccc1-c1cccc2c(C3CCC(=O)NC3=O)nn(C)c12.

What is the InChIKey of tert-butyl 2-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is WMUXBRGWVLHIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N10O4/c1-30-23-35(13-14-36(30)37-7-6-8-38-42(53-54(5)43(37)38)39-15-16-41(59)52-44(39)60)58-28-48(29-58)26-57(27-48)34-18-21-55(22-19-34)33-11-9-32(10-12-33)50-45-49-24-31-17-20-56(25-40(31)51-45)46(61)62-47(2,3)4/h6-14,23-24,34,39H,15-22,25-29H2,1-5H3,(H,49,50,51)(H,52,59,60).

What are the key properties of tert-butyl 2-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

tert-butyl 2-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 837.04 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 177364404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).