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

C46H64N6O7 — CID 89054157

IUPACditert-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
SMILESCC(C)(C)CC(=O)N1CCN(Cc2cccc(-c3ccc4c(=O)c5cc(C(C)(C)C)ccc5oc4n3)n2)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C46H64N6O7/c1-43(2,3)29-38(53)50-22-20-49(21-23-51(41(55)58-45(7,8)9)26-27-52(25-24-50)42(56)59-46(10,11)12)30-32-14-13-15-35(47-32)36-18-17-33-39(54)34-28-31(44(4,5)6)16-19-37(34)57-40(33)48-36/h13-19,28H,20-27,29-30H2,1-12H3
InChIKeyCFWFCIKDPPNKDG-UHFFFAOYSA-N
MW813.05 g/mol
LogP8.26
Rot. Bonds4

About 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

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 (PubChem CID 89054157) has the molecular formula C46H64N6O7 and a molecular weight of 813.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameditert-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
PubChem CID89054157
Molecular FormulaC46H64N6O7
Molecular Weight813.05 g/mol
Exact Mass812.48
IUPAC Nameditert-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
SMILESCC(C)(C)CC(=O)N1CCN(Cc2cccc(-c3ccc4c(=O)c5cc(C(C)(C)C)ccc5oc4n3)n2)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C46H64N6O7/c1-43(2,3)29-38(53)50-22-20-49(21-23-51(41(55)58-45(7,8)9)26-27-52(25-24-50)42(56)59-46(10,11)12)30-32-14-13-15-35(47-32)36-18-17-33-39(54)34-28-31(44(4,5)6)16-19-37(34)57-40(33)48-36/h13-19,28H,20-27,29-30H2,1-12H3
InChIKeyCFWFCIKDPPNKDG-UHFFFAOYSA-N
XLogP8.26
TPSA138.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.05
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 170903622
tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118169351
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
CID 54773255
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
tert-butyl 4-[[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
CID 54773205
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)CC(=O)N1CCN(Cc2cccc(-c3ccc4c(=O)c5cc(C(C)(C)C)ccc5oc4n3)n2)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is CFWFCIKDPPNKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N6O7/c1-43(2,3)29-38(53)50-22-20-49(21-23-51(41(55)58-45(7,8)9)26-27-52(25-24-50)42(56)59-46(10,11)12)30-32-14-13-15-35(47-32)36-18-17-33-39(54)34-28-31(44(4,5)6)16-19-37(34)57-40(33)48-36/h13-19,28H,20-27,29-30H2,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 813.05 g/mol, XLogP of 8.26, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89054157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).