(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methyl-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]phenyl]piperazine-1-carboxylate

C45H46N7O9+ — CID 123621888

IUPAC(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methyl-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]phenyl]piperazine-1-carboxylate
SMILESCCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)N1CCN(c2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)[n+](C)[nH]c3=O)cc2)CC1
InChIInChI=1S/C45H45N7O9/c1-6-28-30-18-27(53)12-13-35(30)46-39-32(28)22-51-36(39)20-34-33(41(51)56)23-60-42(57)45(34,7-2)61-44(59)50-16-14-49(15-17-50)25-8-10-26(11-9-25)52-40(48(5)47-43(52)58)31-19-29(24(3)4)37(54)21-38(31)55/h8-13,18-21,24H,6-7,14-17,22-23H2,1-5H3,(H3,47,53,54,55,56,58)/p+1
InChIKeyNJPUJRVBWBCCIC-UHFFFAOYSA-O
MW828.90 g/mol
LogP4.82
Rot. Bonds7

About (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methyl-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]phenyl]piperazine-1-carboxylate

(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methyl-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]phenyl]piperazine-1-carboxylate (PubChem CID 123621888) has the molecular formula C45H46N7O9+ and a molecular weight of 828.90 g/mol. Its IUPAC name is (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methyl-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methyl-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]phenyl]piperazine-1-carboxylate
PubChem CID123621888
Molecular FormulaC45H46N7O9+
Molecular Weight828.90 g/mol
Exact Mass828.34
IUPAC Name(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methyl-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]phenyl]piperazine-1-carboxylate
SMILESCCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)N1CCN(c2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)[n+](C)[nH]c3=O)cc2)CC1
InChIInChI=1S/C45H45N7O9/c1-6-28-30-18-27(53)12-13-35(30)46-39-32(28)22-51-36(39)20-34-33(41(51)56)23-60-42(57)45(34,7-2)61-44(59)50-16-14-49(15-17-50)25-8-10-26(11-9-25)52-40(48(5)47-43(52)58)31-19-29(24(3)4)37(54)21-38(31)55/h8-13,18-21,24H,6-7,14-17,22-23H2,1-5H3,(H3,47,53,54,55,56,58)/p+1
InChIKeyNJPUJRVBWBCCIC-UHFFFAOYSA-O
XLogP4.82
TPSA196.33 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.90
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methyl-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methyl-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]phenyl]piperazine-1-carboxylate (CID 123621888) is (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methyl-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methyl-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methyl-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]phenyl]piperazine-1-carboxylate is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)N1CCN(c2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)[n+](C)[nH]c3=O)cc2)CC1.
What is the InChIKey of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methyl-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is NJPUJRVBWBCCIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H45N7O9/c1-6-28-30-18-27(53)12-13-35(30)46-39-32(28)22-51-36(39)20-34-33(41(51)56)23-60-42(57)45(34,7-2)61-44(59)50-16-14-49(15-17-50)25-8-10-26(11-9-25)52-40(48(5)47-43(52)58)31-19-29(24(3)4)37(54)21-38(31)55/h8-13,18-21,24H,6-7,14-17,22-23H2,1-5H3,(H3,47,53,54,55,56,58)/p+1.
What are the key properties of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methyl-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]phenyl]piperazine-1-carboxylate?
(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methyl-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 828.90 g/mol, XLogP of 4.82, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-methyl-5-oxo-1H-1,2,4-triazol-2-ium-4-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 123621888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).