6,7-dimethyl-3,4-dihydroisoquinoline;[5-hydroxy-2-[2-(3-hydroxy-4-methylphenyl)ethynyl]-4-methylphenyl] 2-iodoacetate;bis(7-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16,17-trimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17-octaen-3-one);praseodymium

C87H78IN3O12Pr4 — CID 158420813

IUPAC6,7-dimethyl-3,4-dihydroisoquinoline;[5-hydroxy-2-[2-(3-hydroxy-4-methylphenyl)ethynyl]-4-methylphenyl] 2-iodoacetate;bis(7-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16,17-trimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17-octaen-3-one);praseodymium
SMILESCc1cc2c(cc1C)-c1c(-c3ccc(C)c(O)c3)c3c4cc(C)c(O)cc4oc(=O)c3n1CC2.Cc1cc2c(cc1C)-c1c(-c3ccc(C)c(O)c3)c3c4cc(C)c(O)cc4oc(=O)c3n1CC2.Cc1cc2c(cc1C)CCN=C2.Cc1ccc(C#Cc2cc(C)c(O)cc2OC(=O)CI)cc1O.[Pr].[Pr].[Pr].[Pr]
InChIInChI=1S/2C29H25NO4.C18H15IO4.C11H13N.4Pr/c2*1-14-5-6-19(12-22(14)31)25-26-21-11-17(4)23(32)13-24(21)34-29(33)28(26)30-8-7-18-9-15(2)16(3)10-20(18)27(25)30;1-11-3-4-13(8-15(11)20)5-6-14-7-12(2)16(21)9-17(14)23-18(22)10-19;1-8-5-10-3-4-12-7-11(10)6-9(8)2;;;;/h2*5-6,9-13,31-32H,7-8H2,1-4H3;3-4,7-9,20-21H,10H2,1-2H3;5-7H,3-4H2,1-2H3;;;;
InChIKeyTWCAUPCKOZLCDP-UHFFFAOYSA-N
MW2048.13 g/mol
LogP18.30
Rot. Bonds4

About 6,7-dimethyl-3,4-dihydroisoquinoline;[5-hydroxy-2-[2-(3-hydroxy-4-methylphenyl)ethynyl]-4-methylphenyl] 2-iodoacetate;bis(7-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16,17-trimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17-octaen-3-one);praseodymium

6,7-dimethyl-3,4-dihydroisoquinoline;[5-hydroxy-2-[2-(3-hydroxy-4-methylphenyl)ethynyl]-4-methylphenyl] 2-iodoacetate;bis(7-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16,17-trimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17-octaen-3-one);praseodymium (PubChem CID 158420813) has the molecular formula C87H78IN3O12Pr4 and a molecular weight of 2048.13 g/mol. Its IUPAC name is 6,7-dimethyl-3,4-dihydroisoquinoline;[5-hydroxy-2-[2-(3-hydroxy-4-methylphenyl)ethynyl]-4-methylphenyl] 2-iodoacetate;bis(7-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16,17-trimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17-octaen-3-one);praseodymium.

Molecular Properties

Compound Name6,7-dimethyl-3,4-dihydroisoquinoline;[5-hydroxy-2-[2-(3-hydroxy-4-methylphenyl)ethynyl]-4-methylphenyl] 2-iodoacetate;bis(7-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16,17-trimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17-octaen-3-one);praseodymium
PubChem CID158420813
Molecular FormulaC87H78IN3O12Pr4
Molecular Weight2048.13 g/mol
Exact Mass2047.09
IUPAC Name6,7-dimethyl-3,4-dihydroisoquinoline;[5-hydroxy-2-[2-(3-hydroxy-4-methylphenyl)ethynyl]-4-methylphenyl] 2-iodoacetate;bis(7-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16,17-trimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17-octaen-3-one);praseodymium
SMILESCc1cc2c(cc1C)-c1c(-c3ccc(C)c(O)c3)c3c4cc(C)c(O)cc4oc(=O)c3n1CC2.Cc1cc2c(cc1C)-c1c(-c3ccc(C)c(O)c3)c3c4cc(C)c(O)cc4oc(=O)c3n1CC2.Cc1cc2c(cc1C)CCN=C2.Cc1ccc(C#Cc2cc(C)c(O)cc2OC(=O)CI)cc1O.[Pr].[Pr].[Pr].[Pr]
InChIInChI=1S/2C29H25NO4.C18H15IO4.C11H13N.4Pr/c2*1-14-5-6-19(12-22(14)31)25-26-21-11-17(4)23(32)13-24(21)34-29(33)28(26)30-8-7-18-9-15(2)16(3)10-20(18)27(25)30;1-11-3-4-13(8-15(11)20)5-6-14-7-12(2)16(21)9-17(14)23-18(22)10-19;1-8-5-10-3-4-12-7-11(10)6-9(8)2;;;;/h2*5-6,9-13,31-32H,7-8H2,1-4H3;3-4,7-9,20-21H,10H2,1-2H3;5-7H,3-4H2,1-2H3;;;;
InChIKeyTWCAUPCKOZLCDP-UHFFFAOYSA-N
XLogP18.30
TPSA230.32 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002048.13
LogP ≤ 518.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6,7-dimethyl-3,4-dihydroisoquinoline;[5-hydroxy-2-[2-(3-hydroxy-4-methylphenyl)ethynyl]-4-methylphenyl] 2-iodoacetate;bis(7-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16,17-trimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17-octaen-3-one);praseodymium with MolForge

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Related Compounds

[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-5-fluorophenyl] 2-iodoacetate;12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one
CID 157221281
[4-[7,17-bis[[(2S)-2-aminopropanoyl]oxy]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-2-aminopropanoate
CID 58685353
7,18-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one
CID 5491996
7,18-dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one;praseodymium
CID 59113950
12-(3,4-dimethoxyphenyl)-7,18-dihydroxy-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one
CID 10076100
[4-[7-formyloxy-8,16-dimethoxy-17-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 89126947
[4-[8,16-dimethoxy-17-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7-(4-methylpentanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 142859292
8,16-dimethoxy-7-(methoxymethoxy)-12-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-17-[(4-methoxyphenyl)methoxy]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one
CID 58685468
12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one
CID 58773606
[2-methoxy-4-[8,16,17-trimethoxy-3-oxo-7,18-bis(trifluoromethylsulfonyloxy)-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]phenyl] trifluoromethanesulfonate
CID 58685408
7,17-dihydroxy-12-(5-hydroxy-2,4-dimethylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;8,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-7-methoxy-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dihydroxyphenyl)-7,8,16,17-tetrahydroxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one
CID 157396336
1-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-4-oxochromeno[3,4-b]pyrrole-2-carboxylic acid
CID 101219196

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-3,4-dihydroisoquinoline;[5-hydroxy-2-[2-(3-hydroxy-4-methylphenyl)ethynyl]-4-methylphenyl] 2-iodoacetate;bis(7-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16,17-trimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17-octaen-3-one);praseodymium?
The IUPAC name of 6,7-dimethyl-3,4-dihydroisoquinoline;[5-hydroxy-2-[2-(3-hydroxy-4-methylphenyl)ethynyl]-4-methylphenyl] 2-iodoacetate;bis(7-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16,17-trimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17-octaen-3-one);praseodymium (CID 158420813) is 6,7-dimethyl-3,4-dihydroisoquinoline;[5-hydroxy-2-[2-(3-hydroxy-4-methylphenyl)ethynyl]-4-methylphenyl] 2-iodoacetate;bis(7-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16,17-trimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17-octaen-3-one);praseodymium.
What is the SMILES notation for 6,7-dimethyl-3,4-dihydroisoquinoline;[5-hydroxy-2-[2-(3-hydroxy-4-methylphenyl)ethynyl]-4-methylphenyl] 2-iodoacetate;bis(7-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16,17-trimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17-octaen-3-one);praseodymium?
The canonical SMILES for 6,7-dimethyl-3,4-dihydroisoquinoline;[5-hydroxy-2-[2-(3-hydroxy-4-methylphenyl)ethynyl]-4-methylphenyl] 2-iodoacetate;bis(7-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16,17-trimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17-octaen-3-one);praseodymium is Cc1cc2c(cc1C)-c1c(-c3ccc(C)c(O)c3)c3c4cc(C)c(O)cc4oc(=O)c3n1CC2.Cc1cc2c(cc1C)-c1c(-c3ccc(C)c(O)c3)c3c4cc(C)c(O)cc4oc(=O)c3n1CC2.Cc1cc2c(cc1C)CCN=C2.Cc1ccc(C#Cc2cc(C)c(O)cc2OC(=O)CI)cc1O.[Pr].[Pr].[Pr].[Pr].
What is the InChIKey of 6,7-dimethyl-3,4-dihydroisoquinoline;[5-hydroxy-2-[2-(3-hydroxy-4-methylphenyl)ethynyl]-4-methylphenyl] 2-iodoacetate;bis(7-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16,17-trimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17-octaen-3-one);praseodymium?
The InChIKey is TWCAUPCKOZLCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H25NO4.C18H15IO4.C11H13N.4Pr/c2*1-14-5-6-19(12-22(14)31)25-26-21-11-17(4)23(32)13-24(21)34-29(33)28(26)30-8-7-18-9-15(2)16(3)10-20(18)27(25)30;1-11-3-4-13(8-15(11)20)5-6-14-7-12(2)16(21)9-17(14)23-18(22)10-19;1-8-5-10-3-4-12-7-11(10)6-9(8)2;;;;/h2*5-6,9-13,31-32H,7-8H2,1-4H3;3-4,7-9,20-21H,10H2,1-2H3;5-7H,3-4H2,1-2H3;;;;.
What are the key properties of 6,7-dimethyl-3,4-dihydroisoquinoline;[5-hydroxy-2-[2-(3-hydroxy-4-methylphenyl)ethynyl]-4-methylphenyl] 2-iodoacetate;bis(7-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16,17-trimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17-octaen-3-one);praseodymium?
6,7-dimethyl-3,4-dihydroisoquinoline;[5-hydroxy-2-[2-(3-hydroxy-4-methylphenyl)ethynyl]-4-methylphenyl] 2-iodoacetate;bis(7-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16,17-trimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17-octaen-3-one);praseodymium has a molecular weight of 2048.13 g/mol, XLogP of 18.30, 4 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-3,4-dihydroisoquinoline;[5-hydroxy-2-[2-(3-hydroxy-4-methylphenyl)ethynyl]-4-methylphenyl] 2-iodoacetate;bis(7-hydroxy-12-(3-hydroxy-4-methylphenyl)-8,16,17-trimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17-octaen-3-one);praseodymium is sourced from PubChem (CID 158420813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).