2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline

C39H42N6O3 — CID 102223550

IUPAC2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline
SMILESCOc1ccc2nc(CN3CCN(Cc4ccc5cc(OC)ccc5n4)CCN(Cc4ccc5cc(OC)ccc5n4)CC3)ccc2c1
InChIInChI=1S/C39H42N6O3/c1-46-34-10-13-37-28(22-34)4-7-31(40-37)25-43-16-18-44(26-32-8-5-29-23-35(47-2)11-14-38(29)41-32)20-21-45(19-17-43)27-33-9-6-30-24-36(48-3)12-15-39(30)42-33/h4-15,22-24H,16-21,25-27H2,1-3H3
InChIKeyBZKYQSJUDVJXEM-UHFFFAOYSA-N
MW642.80 g/mol
LogP6.18
Rot. Bonds9

About 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline

2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline (PubChem CID 102223550) has the molecular formula C39H42N6O3 and a molecular weight of 642.80 g/mol. Its IUPAC name is 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline.

Molecular Properties

Compound Name2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline
PubChem CID102223550
Molecular FormulaC39H42N6O3
Molecular Weight642.80 g/mol
Exact Mass642.33
IUPAC Name2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline
SMILESCOc1ccc2nc(CN3CCN(Cc4ccc5cc(OC)ccc5n4)CCN(Cc4ccc5cc(OC)ccc5n4)CC3)ccc2c1
InChIInChI=1S/C39H42N6O3/c1-46-34-10-13-37-28(22-34)4-7-31(40-37)25-43-16-18-44(26-32-8-5-29-23-35(47-2)11-14-38(29)41-32)20-21-45(19-17-43)27-33-9-6-30-24-36(48-3)12-15-39(30)42-33/h4-15,22-24H,16-21,25-27H2,1-3H3
InChIKeyBZKYQSJUDVJXEM-UHFFFAOYSA-N
XLogP6.18
TPSA76.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline with MolForge

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Related Compounds

N,N'-Bis(6-chloro-2-methoxy-9-acridinyl)-1,4-piperazinedipropanamine
CID 9831373
6-methoxy-2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine
CID 1070294
8-{4-[4-(6-Methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}-2-methylquinoline
CID 12004197
4,6-Dimethoxy-2-phenylquinoline
CID 826237
N'-[1-[(3,5-dimethoxyphenyl)methyl]-2-methylquinolin-1-ium-4-yl]-N-(2-methylquinolin-4-yl)decane-1,10-diamine
CID 10795044
6-chloro-2-methoxy-N-[4-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]butyl]acridin-9-amine
CID 11854499
6-chloro-2-methoxy-N-[2-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]ethyl]acridin-9-amine
CID 11975333
6-chloro-2-methoxy-N-[3-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]propyl]acridin-9-amine
CID 11975445
1-(4-Methoxy-2-methylphenyl)-4-methyl-2,3-dihydropyrrolo[3,2-c]quinoline
CID 44366347
6-Chloro-2-methoxy-9-(4-methylpiperazin-1-yl)acridine
CID 44560400
6-methoxy-2'-methyl-3,4-dihydro-2H-1,4'-biquinoline
CID 71543089
6-methoxy-2-[(E)-2-phenylethenyl]quinoline
CID 71716208

Frequently Asked Questions

What is the IUPAC name of 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline?
The IUPAC name of 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline (CID 102223550) is 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline.
What is the SMILES notation for 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline?
The canonical SMILES for 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline is COc1ccc2nc(CN3CCN(Cc4ccc5cc(OC)ccc5n4)CCN(Cc4ccc5cc(OC)ccc5n4)CC3)ccc2c1.
What is the InChIKey of 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline?
The InChIKey is BZKYQSJUDVJXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N6O3/c1-46-34-10-13-37-28(22-34)4-7-31(40-37)25-43-16-18-44(26-32-8-5-29-23-35(47-2)11-14-38(29)41-32)20-21-45(19-17-43)27-33-9-6-30-24-36(48-3)12-15-39(30)42-33/h4-15,22-24H,16-21,25-27H2,1-3H3.
What are the key properties of 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline?
2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline has a molecular weight of 642.80 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,7-bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline is sourced from PubChem (CID 102223550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).