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

C47H52N10O7 — CID 167003922

IUPACN-[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
SMILESCCOc1cc(N2CCC(C(=O)NCCOCc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C47H52N10O7/c1-6-64-41-23-32(15-16-36(41)50-46-49-26-38-43(51-46)54(4)37-10-8-7-9-33(37)45(61)55(38)5)56-20-17-30(18-21-56)44(60)48-19-22-63-27-29-11-13-31(14-12-29)57-42(52-53-47(57)62)35-24-34(28(2)3)39(58)25-40(35)59/h7-16,23-26,28,30,58-59H,6,17-22,27H2,1-5H3,(H,48,60)(H,53,62)(H,49,50,51)
InChIKeyJAAYFYDPBMWKEF-UHFFFAOYSA-N
MW869.00 g/mol
LogP6.60
Rot. Bonds14

About 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

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 (PubChem CID 167003922) has the molecular formula C47H52N10O7 and a molecular weight of 869.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167003922
Molecular FormulaC47H52N10O7
Molecular Weight869.00 g/mol
Exact Mass868.40
IUPAC NameN-[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
SMILESCCOc1cc(N2CCC(C(=O)NCCOCc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C47H52N10O7/c1-6-64-41-23-32(15-16-36(41)50-46-49-26-38-43(51-46)54(4)37-10-8-7-9-33(37)45(61)55(38)5)56-20-17-30(18-21-56)44(60)48-19-22-63-27-29-11-13-31(14-12-29)57-42(52-53-47(57)62)35-24-34(28(2)3)39(58)25-40(35)59/h7-16,23-26,28,30,58-59H,6,17-22,27H2,1-5H3,(H,48,60)(H,53,62)(H,49,50,51)
InChIKeyJAAYFYDPBMWKEF-UHFFFAOYSA-N
XLogP6.60
TPSA203.30 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.00
LogP ≤ 56.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(N2CCC(C(=O)NCCOCc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.
What is the InChIKey of 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?
The InChIKey is JAAYFYDPBMWKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N10O7/c1-6-64-41-23-32(15-16-36(41)50-46-49-26-38-43(51-46)54(4)37-10-8-7-9-33(37)45(61)55(38)5)56-20-17-30(18-21-56)44(60)48-19-22-63-27-29-11-13-31(14-12-29)57-42(52-53-47(57)62)35-24-34(28(2)3)39(58)25-40(35)59/h7-16,23-26,28,30,58-59H,6,17-22,27H2,1-5H3,(H,48,60)(H,53,62)(H,49,50,51).
What are the key properties of 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?
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 has a molecular weight of 869.00 g/mol, XLogP of 6.60, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167003922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).