2-[[6,13,20-trimethoxy-12,19-bis(quinolin-2-ylmethyl)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]methyl]quinoline

C54H45N3O3 — CID 102441381

IUPAC2-[[6,13,20-trimethoxy-12,19-bis(quinolin-2-ylmethyl)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]methyl]quinoline
SMILESCOc1cc2c(cc1Cc1ccc3ccccc3n1)Cc1cc(OC)c(Cc3ccc4ccccc4n3)cc1Cc1cc(OC)c(Cc3ccc4ccccc4n3)cc1C2
InChIInChI=1S/C54H45N3O3/c1-58-52-31-40-22-38-26-44(29-47-20-17-35-11-5-8-14-50(35)56-47)54(60-3)33-42(38)24-39-27-45(30-48-21-18-36-12-6-9-15-51(36)57-48)53(59-2)32-41(39)23-37(40)25-43(52)28-46-19-16-34-10-4-7-13-49(34)55-46/h4-21,25-27,31-33H,22-24,28-30H2,1-3H3
InChIKeyODXLKUINRCNUCO-UHFFFAOYSA-N
MW783.97 g/mol
LogP11.22
Rot. Bonds9

About 2-[[6,13,20-trimethoxy-12,19-bis(quinolin-2-ylmethyl)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]methyl]quinoline

2-[[6,13,20-trimethoxy-12,19-bis(quinolin-2-ylmethyl)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]methyl]quinoline (PubChem CID 102441381) has the molecular formula C54H45N3O3 and a molecular weight of 783.97 g/mol. Its IUPAC name is 2-[[6,13,20-trimethoxy-12,19-bis(quinolin-2-ylmethyl)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]methyl]quinoline.

Molecular Properties

Compound Name2-[[6,13,20-trimethoxy-12,19-bis(quinolin-2-ylmethyl)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]methyl]quinoline
PubChem CID102441381
Molecular FormulaC54H45N3O3
Molecular Weight783.97 g/mol
Exact Mass783.35
IUPAC Name2-[[6,13,20-trimethoxy-12,19-bis(quinolin-2-ylmethyl)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]methyl]quinoline
SMILESCOc1cc2c(cc1Cc1ccc3ccccc3n1)Cc1cc(OC)c(Cc3ccc4ccccc4n3)cc1Cc1cc(OC)c(Cc3ccc4ccccc4n3)cc1C2
InChIInChI=1S/C54H45N3O3/c1-58-52-31-40-22-38-26-44(29-47-20-17-35-11-5-8-14-50(35)56-47)54(60-3)33-42(38)24-39-27-45(30-48-21-18-36-12-6-9-15-51(36)57-48)53(59-2)32-41(39)23-37(40)25-43(52)28-46-19-16-34-10-4-7-13-49(34)55-46/h4-21,25-27,31-33H,22-24,28-30H2,1-3H3
InChIKeyODXLKUINRCNUCO-UHFFFAOYSA-N
XLogP11.22
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.97
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[6,13,20-trimethoxy-12,19-bis(quinolin-2-ylmethyl)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]methyl]quinoline with MolForge

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Related Compounds

2-[(6-methoxy-2,3-dihydro-1H-isoindol-5-yl)methyl]quinoline;dihydrochloride
CID 167516078
7-methyl-2-(quinolin-2-ylmethyl)quinoline
CID 146200056
3-fluoro-4-methoxy-N-(quinolin-2-ylmethyl)aniline
CID 43380780
3-fluoro-4-(quinolin-2-ylmethyl)phenol
CID 83129838
[5-chloro-2-(quinolin-2-ylmethyl)phenyl]methanamine
CID 66159539
2-(2-methoxyethyl)quinoline
CID 129321824
2-methoxy-5-(quinolin-2-ylmethylamino)phenol
CID 64955663
4-methoxy-3-(quinolin-2-ylmethoxy)benzoic acid
CID 5074844
3-chloro-4-methoxy-N-(quinolin-2-ylmethyl)aniline
CID 28774802
3-chloro-4-(quinolin-2-ylmethyl)aniline
CID 107615850
4-methoxy-1-quinolin-2-ylbutan-2-one
CID 43139081
2-[(3-methylphenyl)methyl]quinoline
CID 91665483

Frequently Asked Questions

What is the IUPAC name of 2-[[6,13,20-trimethoxy-12,19-bis(quinolin-2-ylmethyl)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]methyl]quinoline?
The IUPAC name of 2-[[6,13,20-trimethoxy-12,19-bis(quinolin-2-ylmethyl)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]methyl]quinoline (CID 102441381) is 2-[[6,13,20-trimethoxy-12,19-bis(quinolin-2-ylmethyl)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]methyl]quinoline.
What is the SMILES notation for 2-[[6,13,20-trimethoxy-12,19-bis(quinolin-2-ylmethyl)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]methyl]quinoline?
The canonical SMILES for 2-[[6,13,20-trimethoxy-12,19-bis(quinolin-2-ylmethyl)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]methyl]quinoline is COc1cc2c(cc1Cc1ccc3ccccc3n1)Cc1cc(OC)c(Cc3ccc4ccccc4n3)cc1Cc1cc(OC)c(Cc3ccc4ccccc4n3)cc1C2.
What is the InChIKey of 2-[[6,13,20-trimethoxy-12,19-bis(quinolin-2-ylmethyl)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]methyl]quinoline?
The InChIKey is ODXLKUINRCNUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45N3O3/c1-58-52-31-40-22-38-26-44(29-47-20-17-35-11-5-8-14-50(35)56-47)54(60-3)33-42(38)24-39-27-45(30-48-21-18-36-12-6-9-15-51(36)57-48)53(59-2)32-41(39)23-37(40)25-43(52)28-46-19-16-34-10-4-7-13-49(34)55-46/h4-21,25-27,31-33H,22-24,28-30H2,1-3H3.
What are the key properties of 2-[[6,13,20-trimethoxy-12,19-bis(quinolin-2-ylmethyl)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]methyl]quinoline?
2-[[6,13,20-trimethoxy-12,19-bis(quinolin-2-ylmethyl)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]methyl]quinoline has a molecular weight of 783.97 g/mol, XLogP of 11.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,13,20-trimethoxy-12,19-bis(quinolin-2-ylmethyl)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]methyl]quinoline is sourced from PubChem (CID 102441381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).