[6,13,20-trimethoxy-12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] pyridine-4-carboxylate

C42H33N3O9 — CID 91667633

IUPAC[6,13,20-trimethoxy-12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] pyridine-4-carboxylate
SMILESCOc1cc2c(cc1OC(=O)c1ccncc1)Cc1cc(OC)c(OC(=O)c3ccncc3)cc1Cc1cc(OC)c(OC(=O)c3ccncc3)cc1C2
InChIInChI=1S/C42H33N3O9/c1-49-34-19-28-16-32-23-38(53-41(47)26-6-12-44-13-7-26)36(51-3)21-30(32)18-33-24-39(54-42(48)27-8-14-45-15-9-27)35(50-2)20-29(33)17-31(28)22-37(34)52-40(46)25-4-10-43-11-5-25/h4-15,19-24H,16-18H2,1-3H3
InChIKeyYMKVGDMXBIUADM-UHFFFAOYSA-N
MW723.74 g/mol
LogP6.64
Rot. Bonds9

About [6,13,20-trimethoxy-12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] pyridine-4-carboxylate

[6,13,20-trimethoxy-12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] pyridine-4-carboxylate (PubChem CID 91667633) has the molecular formula C42H33N3O9 and a molecular weight of 723.74 g/mol. Its IUPAC name is [6,13,20-trimethoxy-12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[6,13,20-trimethoxy-12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] pyridine-4-carboxylate
PubChem CID91667633
Molecular FormulaC42H33N3O9
Molecular Weight723.74 g/mol
Exact Mass723.22
IUPAC Name[6,13,20-trimethoxy-12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] pyridine-4-carboxylate
SMILESCOc1cc2c(cc1OC(=O)c1ccncc1)Cc1cc(OC)c(OC(=O)c3ccncc3)cc1Cc1cc(OC)c(OC(=O)c3ccncc3)cc1C2
InChIInChI=1S/C42H33N3O9/c1-49-34-19-28-16-32-23-38(53-41(47)26-6-12-44-13-7-26)36(51-3)21-30(32)18-33-24-39(54-42(48)27-8-14-45-15-9-27)35(50-2)20-29(33)17-31(28)22-37(34)52-40(46)25-4-10-43-11-5-25/h4-15,19-24H,16-18H2,1-3H3
InChIKeyYMKVGDMXBIUADM-UHFFFAOYSA-N
XLogP6.64
TPSA145.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.74
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [6,13,20-trimethoxy-12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] pyridine-4-carboxylate with MolForge

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Related Compounds

2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)-3H-inden-1-one
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CID 10768653
(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl) pyridine-3-carboxylate
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[(1S,14S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-yl] pyridine-3-carboxylate
CID 117726779
(2-Methoxy-4-prop-2-enylphenyl) pyridine-4-carboxylate
CID 44452411
Niceverine
CID 166529
(2,3,10-Trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) benzoate chloride
CID 15061334
[2-methoxy-4-[(2R,3S)-4-[3-methoxy-4-(pyridine-2-carbonyloxy)phenyl]-2,3-dimethylbutyl]phenyl] pyridine-2-carboxylate
CID 137640268
[2-methoxy-4-[(2R,3S)-4-[3-methoxy-4-(pyridine-3-carbonyloxy)phenyl]-2,3-dimethylbutyl]phenyl] pyridine-3-carboxylate
CID 137652341
(17-Methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) pyridine-4-carboxylate chloride
CID 155518370
5-[[3-[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-2-pyridin-3-ylbenzaldehyde
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Frequently Asked Questions

What is the IUPAC name of [6,13,20-trimethoxy-12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] pyridine-4-carboxylate?
The IUPAC name of [6,13,20-trimethoxy-12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] pyridine-4-carboxylate (CID 91667633) is [6,13,20-trimethoxy-12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] pyridine-4-carboxylate.
What is the SMILES notation for [6,13,20-trimethoxy-12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] pyridine-4-carboxylate?
The canonical SMILES for [6,13,20-trimethoxy-12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] pyridine-4-carboxylate is COc1cc2c(cc1OC(=O)c1ccncc1)Cc1cc(OC)c(OC(=O)c3ccncc3)cc1Cc1cc(OC)c(OC(=O)c3ccncc3)cc1C2.
What is the InChIKey of [6,13,20-trimethoxy-12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] pyridine-4-carboxylate?
The InChIKey is YMKVGDMXBIUADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N3O9/c1-49-34-19-28-16-32-23-38(53-41(47)26-6-12-44-13-7-26)36(51-3)21-30(32)18-33-24-39(54-42(48)27-8-14-45-15-9-27)35(50-2)20-29(33)17-31(28)22-37(34)52-40(46)25-4-10-43-11-5-25/h4-15,19-24H,16-18H2,1-3H3.
What are the key properties of [6,13,20-trimethoxy-12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] pyridine-4-carboxylate?
[6,13,20-trimethoxy-12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] pyridine-4-carboxylate has a molecular weight of 723.74 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6,13,20-trimethoxy-12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] pyridine-4-carboxylate is sourced from PubChem (CID 91667633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).