methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate

C64H83N9O9 — CID 118697678

IUPACmethyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OCCCCN(C)C)cc2)cc(CN2CCN(Cc3cc(-c4ccc(OCCCN(C)C)cc4)cc(C(=O)OC)n3)CCN(Cc3cc(-c4ccc(OCCCN(C)C)cc4)cc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C64H83N9O9/c1-68(2)26-10-11-35-80-56-20-14-47(15-21-56)50-38-53(65-59(41-50)62(74)77-7)44-71-29-31-72(45-54-39-51(42-60(66-54)63(75)78-8)48-16-22-57(23-17-48)81-36-12-27-69(3)4)33-34-73(32-30-71)46-55-40-52(43-61(67-55)64(76)79-9)49-18-24-58(25-19-49)82-37-13-28-70(5)6/h14-25,38-43H,10-13,26-37,44-46H2,1-9H3
InChIKeyRGCANVBVUWIIGO-UHFFFAOYSA-N
MW1122.42 g/mol
LogP8.43
Rot. Bonds28

About methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate

methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate (PubChem CID 118697678) has the molecular formula C64H83N9O9 and a molecular weight of 1122.42 g/mol. Its IUPAC name is methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate
PubChem CID118697678
Molecular FormulaC64H83N9O9
Molecular Weight1122.42 g/mol
Exact Mass1121.63
IUPAC Namemethyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OCCCCN(C)C)cc2)cc(CN2CCN(Cc3cc(-c4ccc(OCCCN(C)C)cc4)cc(C(=O)OC)n3)CCN(Cc3cc(-c4ccc(OCCCN(C)C)cc4)cc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C64H83N9O9/c1-68(2)26-10-11-35-80-56-20-14-47(15-21-56)50-38-53(65-59(41-50)62(74)77-7)44-71-29-31-72(45-54-39-51(42-60(66-54)63(75)78-8)48-16-22-57(23-17-48)81-36-12-27-69(3)4)33-34-73(32-30-71)46-55-40-52(43-61(67-55)64(76)79-9)49-18-24-58(25-19-49)82-37-13-28-70(5)6/h14-25,38-43H,10-13,26-37,44-46H2,1-9H3
InChIKeyRGCANVBVUWIIGO-UHFFFAOYSA-N
XLogP8.43
TPSA164.70 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.42
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate with MolForge

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Related Compounds

6-[[2-[(6-Carboxy-2-pyridinyl)methyl-[(4-methoxyphenyl)methyl]amino]ethyl-[(4-methoxyphenyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 155527172
[4-(2-Piperidin-1-ylethoxy)phenyl]-[3-[4-(2-piperidin-1-ylethoxy)phenyl]quinolin-2-yl]methanone
CID 90670616
Ethyl 6-(4-fluorophenyl)-5-[4-(quinolin-2-ylmethoxy)phenyl]pyridine-2-carboxylate
CID 122196333
6-[1-(4-Methoxyphenyl)-9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyhexyl 1-(4-methoxyphenyl)-9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate
CID 72187769
6-[9-Ethyl-1-(4-methoxyphenyl)pyrido[3,4-b]indole-3-carbonyl]oxyhexyl 9-ethyl-1-(4-methoxyphenyl)pyrido[3,4-b]indole-3-carboxylate
CID 72187954
6-[(4-{4-[3-(2-Fluoro-benzyloxy)-propoxy]-phenyl}-piperidin-3-ylamino)-methyl]-pyridine-2-carboxylic acid methyl ester
CID 11272137
methyl 6-[[[(3S,4R)-4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]pyridine-2-carboxylate
CID 60117196
methyl 6-[[[(3R,4S)-4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]pyridine-2-carboxylate
CID 60117205
Methyl 6-[4-(4-fluorophenoxy)phenyl]-5-morpholin-4-ylpyridine-2-carboxylate
CID 69853285
Ethyl 6-[[4-[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-7-[[6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate
CID 87165974
Propyl 6-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate
CID 89474369
ethyl 6-[[4-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]pyridine-2-carboxylate
CID 89474579

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate (CID 118697678) is methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate is COC(=O)c1cc(-c2ccc(OCCCCN(C)C)cc2)cc(CN2CCN(Cc3cc(-c4ccc(OCCCN(C)C)cc4)cc(C(=O)OC)n3)CCN(Cc3cc(-c4ccc(OCCCN(C)C)cc4)cc(C(=O)OC)n3)CC2)n1.
What is the InChIKey of methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate?
The InChIKey is RGCANVBVUWIIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H83N9O9/c1-68(2)26-10-11-35-80-56-20-14-47(15-21-56)50-38-53(65-59(41-50)62(74)77-7)44-71-29-31-72(45-54-39-51(42-60(66-54)63(75)78-8)48-16-22-57(23-17-48)81-36-12-27-69(3)4)33-34-73(32-30-71)46-55-40-52(43-61(67-55)64(76)79-9)49-18-24-58(25-19-49)82-37-13-28-70(5)6/h14-25,38-43H,10-13,26-37,44-46H2,1-9H3.
What are the key properties of methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate?
methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate has a molecular weight of 1122.42 g/mol, XLogP of 8.43, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4,7-bis[[4-[4-[3-(dimethylamino)propoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[4-(dimethylamino)butoxy]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 118697678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).