[12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10(15),11,13,18,20-nonaenyl] pyridine-4-carboxylate

C39H27N3O6 — CID 139131611

IUPAC[12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10(15),11,13,18,20-nonaenyl] pyridine-4-carboxylate
SMILESO=C(Oc1ccc2c(c1)Cc1ccc(OC(=O)c3ccncc3)cc1Cc1ccc(OC(=O)c3ccncc3)cc1C2)c1ccncc1
InChIInChI=1S/C39H27N3O6/c43-37(25-7-13-40-14-8-25)46-34-4-1-28-19-32-23-35(47-38(44)26-9-15-41-16-10-26)6-3-30(32)21-33-24-36(5-2-29(33)20-31(28)22-34)48-39(45)27-11-17-42-18-12-27/h1-18,22-24H,19-21H2
InChIKeyMZMUUCMDZJXCLP-UHFFFAOYSA-N
MW633.66 g/mol
LogP6.61
Rot. Bonds6

About [12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10(15),11,13,18,20-nonaenyl] pyridine-4-carboxylate

[12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10(15),11,13,18,20-nonaenyl] pyridine-4-carboxylate (PubChem CID 139131611) has the molecular formula C39H27N3O6 and a molecular weight of 633.66 g/mol. Its IUPAC name is [12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10(15),11,13,18,20-nonaenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10(15),11,13,18,20-nonaenyl] pyridine-4-carboxylate
PubChem CID139131611
Molecular FormulaC39H27N3O6
Molecular Weight633.66 g/mol
Exact Mass633.19
IUPAC Name[12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10(15),11,13,18,20-nonaenyl] pyridine-4-carboxylate
SMILESO=C(Oc1ccc2c(c1)Cc1ccc(OC(=O)c3ccncc3)cc1Cc1ccc(OC(=O)c3ccncc3)cc1C2)c1ccncc1
InChIInChI=1S/C39H27N3O6/c43-37(25-7-13-40-14-8-25)46-34-4-1-28-19-32-23-35(47-38(44)26-9-15-41-16-10-26)6-3-30(32)21-33-24-36(5-2-29(33)20-31(28)22-34)48-39(45)27-11-17-42-18-12-27/h1-18,22-24H,19-21H2
InChIKeyMZMUUCMDZJXCLP-UHFFFAOYSA-N
XLogP6.61
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.66
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10(15),11,13,18,20-nonaenyl] pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-Phenylene diisonicotinate
CID 3236860
1-(4-Ethylphenyl)-3-methyl-6-(4-(4-(1-phenylvinyl)cyclohexyl)butyl)-1,2,3,4-tetrahydronaphthalene
CID 11540601
2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 18794673
1-Naphthyl isonicotinate
CID 1202290
[9-[(3-Phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone
CID 44456993
4-Hexylphenyl isonicotinate
CID 3430960
[2-[(1S)-1,5-dimethylhex-4-enyl]-5-methyl-phenyl] pyridine-4-carboxylate
CID 482726
2,3-Dimethylphenyl isonicotinate
CID 836888
[4-[(E)-[(3E)-2-oxo-3-[[4-(pyridine-3-carbonyloxy)phenyl]methylidene]cyclohexylidene]methyl]phenyl] pyridine-3-carboxylate
CID 137631951
[2-methoxy-4-[(2R,3S)-4-[3-methoxy-4-(pyridine-3-carbonyloxy)phenyl]-2,3-dimethylbutyl]phenyl] pyridine-3-carboxylate
CID 137652341
Benzene-1,3,5-triyl triisonicotinate
CID 90971033
3-(3,5-Difluorophenyl)-6-phenethoxy-2-(pyridin-3-yl)-1H-inden-1-one
CID 51001890

Frequently Asked Questions

What is the IUPAC name of [12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10(15),11,13,18,20-nonaenyl] pyridine-4-carboxylate?
The IUPAC name of [12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10(15),11,13,18,20-nonaenyl] pyridine-4-carboxylate (CID 139131611) is [12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10(15),11,13,18,20-nonaenyl] pyridine-4-carboxylate.
What is the SMILES notation for [12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10(15),11,13,18,20-nonaenyl] pyridine-4-carboxylate?
The canonical SMILES for [12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10(15),11,13,18,20-nonaenyl] pyridine-4-carboxylate is O=C(Oc1ccc2c(c1)Cc1ccc(OC(=O)c3ccncc3)cc1Cc1ccc(OC(=O)c3ccncc3)cc1C2)c1ccncc1.
What is the InChIKey of [12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10(15),11,13,18,20-nonaenyl] pyridine-4-carboxylate?
The InChIKey is MZMUUCMDZJXCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N3O6/c43-37(25-7-13-40-14-8-25)46-34-4-1-28-19-32-23-35(47-38(44)26-9-15-41-16-10-26)6-3-30(32)21-33-24-36(5-2-29(33)20-31(28)22-34)48-39(45)27-11-17-42-18-12-27/h1-18,22-24H,19-21H2.
What are the key properties of [12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10(15),11,13,18,20-nonaenyl] pyridine-4-carboxylate?
[12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10(15),11,13,18,20-nonaenyl] pyridine-4-carboxylate has a molecular weight of 633.66 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [12,19-bis(pyridine-4-carbonyloxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10(15),11,13,18,20-nonaenyl] pyridine-4-carboxylate is sourced from PubChem (CID 139131611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).