ditert-butyl 6-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-11-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,6,9-tetrazacyclododecane-1,3-dicarboxylate

C47H66N6O8 — CID 46852526

IUPACditert-butyl 6-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-11-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,6,9-tetrazacyclododecane-1,3-dicarboxylate
SMILESCC1CN(CC(=O)OC(C)(C)C)CCN(Cc2cccc(-c3ccc4c(=O)c5cc(C(C)(C)C)ccc5oc4n3)n2)CCN(C(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C47H66N6O8/c1-31-26-51(29-39(54)59-45(5,6)7)22-21-50(23-24-52(42(56)60-46(8,9)10)30-53(27-31)43(57)61-47(11,12)13)28-33-15-14-16-36(48-33)37-19-18-34-40(55)35-25-32(44(2,3)4)17-20-38(35)58-41(34)49-37/h14-20,25,31H,21-24,26-30H2,1-13H3
InChIKeyJLPXGEHMUBYSND-UHFFFAOYSA-N
MW843.08 g/mol
LogP8.23
Rot. Bonds5

About ditert-butyl 6-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-11-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,6,9-tetrazacyclododecane-1,3-dicarboxylate

ditert-butyl 6-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-11-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,6,9-tetrazacyclododecane-1,3-dicarboxylate (PubChem CID 46852526) has the molecular formula C47H66N6O8 and a molecular weight of 843.08 g/mol. Its IUPAC name is ditert-butyl 6-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-11-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,6,9-tetrazacyclododecane-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 6-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-11-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,6,9-tetrazacyclododecane-1,3-dicarboxylate
PubChem CID46852526
Molecular FormulaC47H66N6O8
Molecular Weight843.08 g/mol
Exact Mass842.49
IUPAC Nameditert-butyl 6-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-11-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,6,9-tetrazacyclododecane-1,3-dicarboxylate
SMILESCC1CN(CC(=O)OC(C)(C)C)CCN(Cc2cccc(-c3ccc4c(=O)c5cc(C(C)(C)C)ccc5oc4n3)n2)CCN(C(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C47H66N6O8/c1-31-26-51(29-39(54)59-45(5,6)7)22-21-50(23-24-52(42(56)60-46(8,9)10)30-53(27-31)43(57)61-47(11,12)13)28-33-15-14-16-36(48-33)37-19-18-34-40(55)35-25-32(44(2,3)4)17-20-38(35)58-41(34)49-37/h14-20,25,31H,21-24,26-30H2,1-13H3
InChIKeyJLPXGEHMUBYSND-UHFFFAOYSA-N
XLogP8.23
TPSA147.85 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.08
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ditert-butyl 6-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-11-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,6,9-tetrazacyclododecane-1,3-dicarboxylate with MolForge

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Related Compounds

ditert-butyl 7-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-10-(3,3-dimethylbutanoyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate
CID 89054157
benzyl 4-[7-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-4-(4,4-dimethyl-2-oxopentyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-7,7-dimethyl-5-oxooctanoate
CID 89054377
tert-butyl 4-[[6-(chloromethyl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 58105228
6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
CID 166721505
tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 170903622
tert-butyl 2-[4-[(8-hydroxyquinolin-2-yl)methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 101465965
tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118169351
2,7-ditert-butylxanthen-9-one
CID 10859809
tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
CID 54773255
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
tert-butyl 4-[[6-[[(2R,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 90428667

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 6-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-11-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,6,9-tetrazacyclododecane-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 6-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-11-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,6,9-tetrazacyclododecane-1,3-dicarboxylate (CID 46852526) is ditert-butyl 6-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-11-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,6,9-tetrazacyclododecane-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 6-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-11-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,6,9-tetrazacyclododecane-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 6-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-11-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,6,9-tetrazacyclododecane-1,3-dicarboxylate is CC1CN(CC(=O)OC(C)(C)C)CCN(Cc2cccc(-c3ccc4c(=O)c5cc(C(C)(C)C)ccc5oc4n3)n2)CCN(C(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of ditert-butyl 6-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-11-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,6,9-tetrazacyclododecane-1,3-dicarboxylate?
The InChIKey is JLPXGEHMUBYSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H66N6O8/c1-31-26-51(29-39(54)59-45(5,6)7)22-21-50(23-24-52(42(56)60-46(8,9)10)30-53(27-31)43(57)61-47(11,12)13)28-33-15-14-16-36(48-33)37-19-18-34-40(55)35-25-32(44(2,3)4)17-20-38(35)58-41(34)49-37/h14-20,25,31H,21-24,26-30H2,1-13H3.
What are the key properties of ditert-butyl 6-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-11-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,6,9-tetrazacyclododecane-1,3-dicarboxylate?
ditert-butyl 6-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-11-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,6,9-tetrazacyclododecane-1,3-dicarboxylate has a molecular weight of 843.08 g/mol, XLogP of 8.23, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 6-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-11-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,6,9-tetrazacyclododecane-1,3-dicarboxylate is sourced from PubChem (CID 46852526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).