tert-butyl 3-[4-[4-[7-[2-[[3-[7-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]methyl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methyl-2-pyridinyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]azetidine-1-carboxylate

C69H67N21O2 — CID 139569361

IUPACtert-butyl 3-[4-[4-[7-[2-[[3-[7-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]methyl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methyl-2-pyridinyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]azetidine-1-carboxylate
SMILESCc1cccc(-c2nc(CN3CCc4ccccc4C3)[nH]c2-c2ccn3nc(C4CCCN(Cc5nc(-c6cccc(C)n6)c(-c6cc7ncnn7cc6-c6cc(C)nc(-c7nc(C8CN(C(=O)OC(C)(C)C)C8)[nH]c7-c7ccc8ncnn8c7)c6)[nH]5)C4)nc3c2)n1
InChIInChI=1S/C69H67N21O2/c1-40-12-9-17-52(74-40)63-60(77-55(79-63)37-86-24-21-43-14-7-8-15-45(43)30-86)44-22-25-88-59(28-44)81-67(84-88)47-16-11-23-85(31-47)36-56-78-62(64(80-56)53-18-10-13-41(2)75-53)50-29-58-71-39-73-90(58)35-51(50)48-26-42(3)76-54(27-48)65-61(46-19-20-57-70-38-72-89(57)34-46)82-66(83-65)49-32-87(33-49)68(91)92-69(4,5)6/h7-10,12-15,17-20,22,25-29,34-35,38-39,47,49H,11,16,21,23-24,30-33,36-37H2,1-6H3,(H,77,79)(H,78,80)(H,82,83)
InChIKeyBQBRIXQCWVPNAM-UHFFFAOYSA-N
MW1222.44 g/mol
LogP11.04
Rot. Bonds13

About tert-butyl 3-[4-[4-[7-[2-[[3-[7-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]methyl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methyl-2-pyridinyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[4-[7-[2-[[3-[7-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]methyl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methyl-2-pyridinyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]azetidine-1-carboxylate (PubChem CID 139569361) has the molecular formula C69H67N21O2 and a molecular weight of 1222.44 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-[7-[2-[[3-[7-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]methyl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methyl-2-pyridinyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[4-[7-[2-[[3-[7-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]methyl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methyl-2-pyridinyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]azetidine-1-carboxylate
PubChem CID139569361
Molecular FormulaC69H67N21O2
Molecular Weight1222.44 g/mol
Exact Mass1221.58
IUPAC Nametert-butyl 3-[4-[4-[7-[2-[[3-[7-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]methyl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methyl-2-pyridinyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]azetidine-1-carboxylate
SMILESCc1cccc(-c2nc(CN3CCc4ccccc4C3)[nH]c2-c2ccn3nc(C4CCCN(Cc5nc(-c6cccc(C)n6)c(-c6cc7ncnn7cc6-c6cc(C)nc(-c7nc(C8CN(C(=O)OC(C)(C)C)C8)[nH]c7-c7ccc8ncnn8c7)c6)[nH]5)C4)nc3c2)n1
InChIInChI=1S/C69H67N21O2/c1-40-12-9-17-52(74-40)63-60(77-55(79-63)37-86-24-21-43-14-7-8-15-45(43)30-86)44-22-25-88-59(28-44)81-67(84-88)47-16-11-23-85(31-47)36-56-78-62(64(80-56)53-18-10-13-41(2)75-53)50-29-58-71-39-73-90(58)35-51(50)48-26-42(3)76-54(27-48)65-61(46-19-20-57-70-38-72-89(57)34-46)82-66(83-65)49-32-87(33-49)68(91)92-69(4,5)6/h7-10,12-15,17-20,22,25-29,34-35,38-39,47,49H,11,16,21,23-24,30-33,36-37H2,1-6H3,(H,77,79)(H,78,80)(H,82,83)
InChIKeyBQBRIXQCWVPNAM-UHFFFAOYSA-N
XLogP11.04
TPSA251.30 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001222.44
LogP ≤ 511.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze tert-butyl 3-[4-[4-[7-[2-[[3-[7-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]methyl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methyl-2-pyridinyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-[7-[2-[[3-[7-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]methyl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methyl-2-pyridinyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[4-[7-[2-[[3-[7-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]methyl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methyl-2-pyridinyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]azetidine-1-carboxylate (CID 139569361) is tert-butyl 3-[4-[4-[7-[2-[[3-[7-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]methyl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methyl-2-pyridinyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[4-[7-[2-[[3-[7-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]methyl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methyl-2-pyridinyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[4-[7-[2-[[3-[7-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]methyl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methyl-2-pyridinyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]azetidine-1-carboxylate is Cc1cccc(-c2nc(CN3CCc4ccccc4C3)[nH]c2-c2ccn3nc(C4CCCN(Cc5nc(-c6cccc(C)n6)c(-c6cc7ncnn7cc6-c6cc(C)nc(-c7nc(C8CN(C(=O)OC(C)(C)C)C8)[nH]c7-c7ccc8ncnn8c7)c6)[nH]5)C4)nc3c2)n1.
What is the InChIKey of tert-butyl 3-[4-[4-[7-[2-[[3-[7-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]methyl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methyl-2-pyridinyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]azetidine-1-carboxylate?
The InChIKey is BQBRIXQCWVPNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H67N21O2/c1-40-12-9-17-52(74-40)63-60(77-55(79-63)37-86-24-21-43-14-7-8-15-45(43)30-86)44-22-25-88-59(28-44)81-67(84-88)47-16-11-23-85(31-47)36-56-78-62(64(80-56)53-18-10-13-41(2)75-53)50-29-58-71-39-73-90(58)35-51(50)48-26-42(3)76-54(27-48)65-61(46-19-20-57-70-38-72-89(57)34-46)82-66(83-65)49-32-87(33-49)68(91)92-69(4,5)6/h7-10,12-15,17-20,22,25-29,34-35,38-39,47,49H,11,16,21,23-24,30-33,36-37H2,1-6H3,(H,77,79)(H,78,80)(H,82,83).
What are the key properties of tert-butyl 3-[4-[4-[7-[2-[[3-[7-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]methyl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methyl-2-pyridinyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[4-[7-[2-[[3-[7-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]methyl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methyl-2-pyridinyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]azetidine-1-carboxylate has a molecular weight of 1222.44 g/mol, XLogP of 11.04, 13 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[4-[7-[2-[[3-[7-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]methyl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-6-methyl-2-pyridinyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 139569361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).