N-[2-(diethylamino)ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide

C56H69N13O8S — CID 167018754

About N-[2-(diethylamino)ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide

N-[2-(diethylamino)ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 167018754) has the molecular formula C56H69N13O8S and a molecular weight of 1084.32 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 167018754
• Molecular Formula: C56H69N13O8S
• Molecular Weight: 1084.32 g/mol
• Exact Mass: 1083.51
• IUPAC Name: N-[2-(diethylamino)ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide
• SMILES: CCOc1cc(N2CCC(C(=O)N3CCN(Cc4ccc(-n5c(C(=O)NCCN(CC)CC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C
• InChI: InChI=1S/C56H69N13O8S/c1-8-64(9-2)26-23-57-53(72)52-62-61-50(43-32-42(36(4)5)47(70)33-48(43)71)68(52)39-17-15-37(16-18-39)35-65-27-29-67(30-28-65)54(73)38-21-24-66(25-22-38)40-19-20-44(49(31-40)77-10-3)59-56-58-34-46-51(60-56)69(78(7,75)76)45-14-12-11-13-41(45)55(74)63(46)6/h11-20,31-34,36,38,70-71H,8-10,21-30,35H2,1-7H3,(H,57,72)(H,58,59,60)
• InChIKey: OUXYGSDZZGEYRA-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 235.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.32
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide (CID 167018754) is N-[2-(diethylamino)ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide is CCOc1cc(N2CCC(C(=O)N3CCN(Cc4ccc(-n5c(C(=O)NCCN(CC)CC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C.

What is the InChIKey of N-[2-(diethylamino)ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide?

The InChIKey is OUXYGSDZZGEYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H69N13O8S/c1-8-64(9-2)26-23-57-53(72)52-62-61-50(43-32-42(36(4)5)47(70)33-48(43)71)68(52)39-17-15-37(16-18-39)35-65-27-29-67(30-28-65)54(73)38-21-24-66(25-22-38)40-19-20-44(49(31-40)77-10-3)59-56-58-34-46-51(60-56)69(78(7,75)76)45-14-12-11-13-41(45)55(74)63(46)6/h11-20,31-34,36,38,70-71H,8-10,21-30,35H2,1-7H3,(H,57,72)(H,58,59,60).

What are the key properties of N-[2-(diethylamino)ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide?

N-[2-(diethylamino)ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 1084.32 g/mol, XLogP of 6.72, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167018754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).