tritert-butyl 10-[2-(10-butyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-3-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

C41H62N8O9 — CID 11331839

IUPACtritert-butyl 10-[2-(10-butyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-3-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESCCCCn1c2nc(=O)n(CC(=O)N3CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC3)c(=O)c-2nc2cc(C)c(C)cc21
InChIInChI=1S/C41H62N8O9/c1-13-14-15-48-30-25-28(3)27(2)24-29(30)42-32-33(48)43-35(52)49(34(32)51)26-31(50)44-16-18-45(36(53)56-39(4,5)6)20-22-47(38(55)58-41(10,11)12)23-21-46(19-17-44)37(54)57-40(7,8)9/h24-25H,13-23,26H2,1-12H3
InChIKeyWUJWNZUOKLSDHZ-UHFFFAOYSA-N
MW810.99 g/mol
LogP5.03
Rot. Bonds5

About tritert-butyl 10-[2-(10-butyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-3-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

tritert-butyl 10-[2-(10-butyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-3-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (PubChem CID 11331839) has the molecular formula C41H62N8O9 and a molecular weight of 810.99 g/mol. Its IUPAC name is tritert-butyl 10-[2-(10-butyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-3-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl 10-[2-(10-butyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-3-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
PubChem CID11331839
Molecular FormulaC41H62N8O9
Molecular Weight810.99 g/mol
Exact Mass810.46
IUPAC Nametritert-butyl 10-[2-(10-butyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-3-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESCCCCn1c2nc(=O)n(CC(=O)N3CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC3)c(=O)c-2nc2cc(C)c(C)cc21
InChIInChI=1S/C41H62N8O9/c1-13-14-15-48-30-25-28(3)27(2)24-29(30)42-32-33(48)43-35(52)49(34(32)51)26-31(50)44-16-18-45(36(53)56-39(4,5)6)20-22-47(38(55)58-41(10,11)12)23-21-46(19-17-44)37(54)57-40(7,8)9/h24-25H,13-23,26H2,1-12H3
InChIKeyWUJWNZUOKLSDHZ-UHFFFAOYSA-N
XLogP5.03
TPSA178.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.99
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tritert-butyl 10-[2-(10-butyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-3-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The IUPAC name of tritert-butyl 10-[2-(10-butyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-3-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (CID 11331839) is tritert-butyl 10-[2-(10-butyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-3-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.
What is the SMILES notation for tritert-butyl 10-[2-(10-butyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-3-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The canonical SMILES for tritert-butyl 10-[2-(10-butyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-3-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is CCCCn1c2nc(=O)n(CC(=O)N3CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC3)c(=O)c-2nc2cc(C)c(C)cc21.
What is the InChIKey of tritert-butyl 10-[2-(10-butyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-3-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The InChIKey is WUJWNZUOKLSDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N8O9/c1-13-14-15-48-30-25-28(3)27(2)24-29(30)42-32-33(48)43-35(52)49(34(32)51)26-31(50)44-16-18-45(36(53)56-39(4,5)6)20-22-47(38(55)58-41(10,11)12)23-21-46(19-17-44)37(54)57-40(7,8)9/h24-25H,13-23,26H2,1-12H3.
What are the key properties of tritert-butyl 10-[2-(10-butyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-3-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
tritert-butyl 10-[2-(10-butyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-3-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate has a molecular weight of 810.99 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl 10-[2-(10-butyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-3-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is sourced from PubChem (CID 11331839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).