N-[2-[3-[[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenoxy]ethyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide

C55H61N11O7 — CID 167018721

About N-[2-[3-[[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenoxy]ethyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide

N-[2-[3-[[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenoxy]ethyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide (PubChem CID 167018721) has the molecular formula C55H61N11O7 and a molecular weight of 988.16 g/mol. Its IUPAC name is N-[2-[3-[[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenoxy]ethyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-[[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenoxy]ethyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide
• PubChem CID: 167018721
• Molecular Formula: C55H61N11O7
• Molecular Weight: 988.16 g/mol
• Exact Mass: 987.48
• IUPAC Name: N-[2-[3-[[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenoxy]ethyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide
• SMILES: CCOc1cc(N2CCC(C(=O)NCCOc3cccc(CN(C)Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4)c3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
• InChI: InChI=1S/C55H61N11O7/c1-7-72-49-28-39(19-20-44(49)58-54-57-31-46-51(59-54)63(5)45-14-9-8-13-41(45)53(70)64(46)6)65-24-21-37(22-25-65)52(69)56-23-26-73-40-12-10-11-36(27-40)33-62(4)32-35-15-17-38(18-16-35)66-50(60-61-55(66)71)43-29-42(34(2)3)47(67)30-48(43)68/h8-20,27-31,34,37,67-68H,7,21-26,32-33H2,1-6H3,(H,56,69)(H,61,71)(H,57,58,59)
• InChIKey: FCMNTDMMEKYGHS-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 206.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.16
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenoxy]ethyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide?

The IUPAC name of N-[2-[3-[[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenoxy]ethyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide (CID 167018721) is N-[2-[3-[[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenoxy]ethyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[2-[3-[[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenoxy]ethyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide?

The canonical SMILES for N-[2-[3-[[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenoxy]ethyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide is CCOc1cc(N2CCC(C(=O)NCCOc3cccc(CN(C)Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4)c3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.

What is the InChIKey of N-[2-[3-[[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenoxy]ethyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide?

The InChIKey is FCMNTDMMEKYGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61N11O7/c1-7-72-49-28-39(19-20-44(49)58-54-57-31-46-51(59-54)63(5)45-14-9-8-13-41(45)53(70)64(46)6)65-24-21-37(22-25-65)52(69)56-23-26-73-40-12-10-11-36(27-40)33-62(4)32-35-15-17-38(18-16-35)66-50(60-61-55(66)71)43-29-42(34(2)3)47(67)30-48(43)68/h8-20,27-31,34,37,67-68H,7,21-26,32-33H2,1-6H3,(H,56,69)(H,61,71)(H,57,58,59).

What are the key properties of N-[2-[3-[[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenoxy]ethyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide?

N-[2-[3-[[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenoxy]ethyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide has a molecular weight of 988.16 g/mol, XLogP of 8.10, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenoxy]ethyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide is sourced from PubChem (CID 167018721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).