2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxy-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C50H57N11O6 — CID 167018401

About 2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxy-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxy-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 167018401) has the molecular formula C50H57N11O6 and a molecular weight of 908.08 g/mol. Its IUPAC name is 2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxy-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxy-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• PubChem CID: 167018401
• Molecular Formula: C50H57N11O6
• Molecular Weight: 908.08 g/mol
• Exact Mass: 907.45
• IUPAC Name: 2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxy-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• SMILES: CCOc1cc(N2CCC(C(=O)N3CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4)CC3)CC2)ccc1N(C)c1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
• InChI: InChI=1S/C50H57N11O6/c1-7-67-44-26-35(16-17-40(44)57(6)49-51-29-41-46(52-49)55(4)39-11-9-8-10-36(39)48(65)56(41)5)59-20-18-33(19-21-59)47(64)60-24-22-58(23-25-60)30-32-12-14-34(15-13-32)61-45(53-54-50(61)66)38-27-37(31(2)3)42(62)28-43(38)63/h8-17,26-29,31,33,62-63H,7,18-25,30H2,1-6H3,(H,54,66)
• InChIKey: UDIKTBCMGBGUJO-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 179.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.08
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxy-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The IUPAC name of 2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxy-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 167018401) is 2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxy-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxy-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The canonical SMILES for 2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxy-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CCOc1cc(N2CCC(C(=O)N3CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4)CC3)CC2)ccc1N(C)c1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.

What is the InChIKey of 2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxy-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The InChIKey is UDIKTBCMGBGUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57N11O6/c1-7-67-44-26-35(16-17-40(44)57(6)49-51-29-41-46(52-49)55(4)39-11-9-8-10-36(39)48(65)56(41)5)59-20-18-33(19-21-59)47(64)60-24-22-58(23-25-60)30-32-12-14-34(15-13-32)61-45(53-54-50(61)66)38-27-37(31(2)3)42(62)28-43(38)63/h8-17,26-29,31,33,62-63H,7,18-25,30H2,1-6H3,(H,54,66).

What are the key properties of 2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxy-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxy-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 908.08 g/mol, XLogP of 6.64, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxy-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 167018401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).