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

C50H57N11O6 — CID 167018834

IUPAC2-[4-[4-[(3R)-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCOc1cc(N2CCC(C(=O)N3CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4)[C@H](C)C3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C50H57N11O6/c1-7-67-44-24-35(16-17-39(44)52-49-51-27-41-46(53-49)56(5)40-11-9-8-10-36(40)48(65)57(41)6)58-20-18-33(19-21-58)47(64)60-23-22-59(31(4)28-60)29-32-12-14-34(15-13-32)61-45(54-55-50(61)66)38-25-37(30(2)3)42(62)26-43(38)63/h8-17,24-27,30-31,33,62-63H,7,18-23,28-29H2,1-6H3,(H,55,66)(H,51,52,53)/t31-/m1/s1
InChIKeyDBRPQRBFSYLIRN-WJOKGBTCSA-N
MW908.08 g/mol
LogP7.00
Rot. Bonds11

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

2-[4-[4-[(3R)-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 167018834) has the molecular formula C50H57N11O6 and a molecular weight of 908.08 g/mol. Its IUPAC name is 2-[4-[4-[(3R)-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[4-[4-[(3R)-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID167018834
Molecular FormulaC50H57N11O6
Molecular Weight908.08 g/mol
Exact Mass907.45
IUPAC Name2-[4-[4-[(3R)-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCOc1cc(N2CCC(C(=O)N3CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4)[C@H](C)C3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C50H57N11O6/c1-7-67-44-24-35(16-17-39(44)52-49-51-27-41-46(53-49)56(5)40-11-9-8-10-36(40)48(65)57(41)6)58-20-18-33(19-21-58)47(64)60-23-22-59(31(4)28-60)29-32-12-14-34(15-13-32)61-45(54-55-50(61)66)38-25-37(30(2)3)42(62)26-43(38)63/h8-17,24-27,30-31,33,62-63H,7,18-23,28-29H2,1-6H3,(H,55,66)(H,51,52,53)/t31-/m1/s1
InChIKeyDBRPQRBFSYLIRN-WJOKGBTCSA-N
XLogP7.00
TPSA188.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.08
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[(3R)-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

N-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methoxy]ethyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide
CID 167003922
N-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]ethoxymethyl]-1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carboxamide
CID 167003923
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
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
1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-[[4-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]urea
CID 167018759
2-[2-ethoxy-4-[4-[4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 167018493
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
2-[2-ethoxy-4-[4-[4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]anilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 170547929
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 174225247
5-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 170547910
2-[4-[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-6-oxo-11-sulfanylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-propan-2-ylacetamide
CID 167018889
4-[4-[[4-[[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide
CID 170547913

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3R)-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[4-[4-[(3R)-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 167018834) is 2-[4-[4-[(3R)-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[4-[4-[(3R)-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[4-[4-[(3R)-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-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)[C@H](C)C3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.
What is the InChIKey of 2-[4-[4-[(3R)-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is DBRPQRBFSYLIRN-WJOKGBTCSA-N. The full InChI is InChI=1S/C50H57N11O6/c1-7-67-44-24-35(16-17-39(44)52-49-51-27-41-46(53-49)56(5)40-11-9-8-10-36(40)48(65)57(41)6)58-20-18-33(19-21-58)47(64)60-23-22-59(31(4)28-60)29-32-12-14-34(15-13-32)61-45(54-55-50(61)66)38-25-37(30(2)3)42(62)26-43(38)63/h8-17,24-27,30-31,33,62-63H,7,18-23,28-29H2,1-6H3,(H,55,66)(H,51,52,53)/t31-/m1/s1.
What are the key properties of 2-[4-[4-[(3R)-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[4-[4-[(3R)-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 908.08 g/mol, XLogP of 7.00, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3R)-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 167018834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).