[6,13,20-tripropoxy-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

C48H45N3O9 — CID 102142576

IUPAC[6,13,20-tripropoxy-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
SMILESCCCOc1cc2c(cc1OC(=O)c1ccncc1)Cc1cc(OCCC)c(OC(=O)c3ccncc3)cc1Cc1cc(OCCC)c(OC(=O)c3ccncc3)cc1C2
InChIInChI=1S/C48H45N3O9/c1-4-19-55-40-25-34-22-38-29-44(59-47(53)32-9-15-50-16-10-32)42(57-21-6-3)27-36(38)24-39-30-45(60-48(54)33-11-17-51-18-12-33)41(56-20-5-2)26-35(39)23-37(34)28-43(40)58-46(52)31-7-13-49-14-8-31/h7-18,25-30H,4-6,19-24H2,1-3H3
InChIKeyBRJDCPVUNDJUHE-UHFFFAOYSA-N
MW807.90 g/mol
LogP8.98
Rot. Bonds15

About [6,13,20-tripropoxy-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-tripropoxy-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 102142576) has the molecular formula C48H45N3O9 and a molecular weight of 807.90 g/mol. Its IUPAC name is [6,13,20-tripropoxy-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-tripropoxy-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 CID102142576
Molecular FormulaC48H45N3O9
Molecular Weight807.90 g/mol
Exact Mass807.32
IUPAC Name[6,13,20-tripropoxy-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
SMILESCCCOc1cc2c(cc1OC(=O)c1ccncc1)Cc1cc(OCCC)c(OC(=O)c3ccncc3)cc1Cc1cc(OCCC)c(OC(=O)c3ccncc3)cc1C2
InChIInChI=1S/C48H45N3O9/c1-4-19-55-40-25-34-22-38-29-44(59-47(53)32-9-15-50-16-10-32)42(57-21-6-3)27-36(38)24-39-30-45(60-48(54)33-11-17-51-18-12-33)41(56-20-5-2)26-35(39)23-37(34)28-43(40)58-46(52)31-7-13-49-14-8-31/h7-18,25-30H,4-6,19-24H2,1-3H3
InChIKeyBRJDCPVUNDJUHE-UHFFFAOYSA-N
XLogP8.98
TPSA145.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.90
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [6,13,20-tripropoxy-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-propoxyphenyl)-pyridin-4-ylmethanone
CID 113438187
[4-(4-butoxyphenyl)phenyl] pyridine-4-carboxylate
CID 102269960
(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359
pentyl pyridine-4-carboxylate
CID 531655
(3-pentanoyloxyphenyl) pyridine-4-carboxylate
CID 91734959
(4-pentylphenyl) pyridine-4-carboxylate
CID 4683685
N-(3-cyano-4-propoxyphenyl)pyridine-4-carboxamide
CID 141478692
nonyl pyridine-4-carboxylate
CID 531737
undecyl pyridine-4-carboxylate
CID 531738
[6,13,20-trimethoxy-12,19-bis[(1-oxidopyridin-1-ium-4-carbonyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 102346372
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
methyl 5-methoxy-6-propoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 15893367

Frequently Asked Questions

What is the IUPAC name of [6,13,20-tripropoxy-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-tripropoxy-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 102142576) is [6,13,20-tripropoxy-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-tripropoxy-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-tripropoxy-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 CCCOc1cc2c(cc1OC(=O)c1ccncc1)Cc1cc(OCCC)c(OC(=O)c3ccncc3)cc1Cc1cc(OCCC)c(OC(=O)c3ccncc3)cc1C2.
What is the InChIKey of [6,13,20-tripropoxy-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 BRJDCPVUNDJUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45N3O9/c1-4-19-55-40-25-34-22-38-29-44(59-47(53)32-9-15-50-16-10-32)42(57-21-6-3)27-36(38)24-39-30-45(60-48(54)33-11-17-51-18-12-33)41(56-20-5-2)26-35(39)23-37(34)28-43(40)58-46(52)31-7-13-49-14-8-31/h7-18,25-30H,4-6,19-24H2,1-3H3.
What are the key properties of [6,13,20-tripropoxy-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-tripropoxy-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 807.90 g/mol, XLogP of 8.98, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6,13,20-tripropoxy-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 102142576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).