2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl 2-[(1R,2R,7R,8R)-12-[2-[2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethoxy]-2-oxoethyl]-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecan-3-yl]acetate

C44H44N12O12 — CID 10677291

IUPAC2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl 2-[(1R,2R,7R,8R)-12-[2-[2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethoxy]-2-oxoethyl]-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecan-3-yl]acetate
SMILESCCn1c(=O)nc2n(CCOC(=O)CN3C(=O)NC(=O)[C@@H]4[C@H]5C(=O)NC(=O)N(CC(=O)OCCn6c7nc(=O)n(CC)c(=O)c-7nc7cc(C)c(C)cc76)[C@H]5[C@@H]43)c3cc(C)c(C)cc3nc-2c1=O
InChIInChI=1S/C44H44N12O12/c1-7-51-39(61)31-35(47-41(51)63)53(25-15-21(5)19(3)13-23(25)45-31)9-11-67-27(57)17-55-33-29(37(59)49-43(55)65)30-34(33)56(44(66)50-38(30)60)18-28(58)68-12-10-54-26-16-22(6)20(4)14-24(26)46-32-36(54)48-42(64)52(8-2)40(32)62/h13-16,29-30,33-34H,7-12,17-18H2,1-6H3,(H,49,59,65)(H,50,60,66)/t29-,30-,33-,34-/m1/s1
InChIKeyQLSKFQNAWACSLM-ZEDJEROUSA-N
MW932.91 g/mol
LogP-0.42
Rot. Bonds12

About 2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl 2-[(1R,2R,7R,8R)-12-[2-[2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethoxy]-2-oxoethyl]-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecan-3-yl]acetate

2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl 2-[(1R,2R,7R,8R)-12-[2-[2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethoxy]-2-oxoethyl]-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecan-3-yl]acetate (PubChem CID 10677291) has the molecular formula C44H44N12O12 and a molecular weight of 932.91 g/mol. Its IUPAC name is 2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl 2-[(1R,2R,7R,8R)-12-[2-[2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethoxy]-2-oxoethyl]-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecan-3-yl]acetate.

Molecular Properties

Compound Name2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl 2-[(1R,2R,7R,8R)-12-[2-[2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethoxy]-2-oxoethyl]-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecan-3-yl]acetate
PubChem CID10677291
Molecular FormulaC44H44N12O12
Molecular Weight932.91 g/mol
Exact Mass932.32
IUPAC Name2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl 2-[(1R,2R,7R,8R)-12-[2-[2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethoxy]-2-oxoethyl]-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecan-3-yl]acetate
SMILESCCn1c(=O)nc2n(CCOC(=O)CN3C(=O)NC(=O)[C@@H]4[C@H]5C(=O)NC(=O)N(CC(=O)OCCn6c7nc(=O)n(CC)c(=O)c-7nc7cc(C)c(C)cc76)[C@H]5[C@@H]43)c3cc(C)c(C)cc3nc-2c1=O
InChIInChI=1S/C44H44N12O12/c1-7-51-39(61)31-35(47-41(51)63)53(25-15-21(5)19(3)13-23(25)45-31)9-11-67-27(57)17-55-33-29(37(59)49-43(55)65)30-34(33)56(44(66)50-38(30)60)18-28(58)68-12-10-54-26-16-22(6)20(4)14-24(26)46-32-36(54)48-42(64)52(8-2)40(32)62/h13-16,29-30,33-34H,7-12,17-18H2,1-6H3,(H,49,59,65)(H,50,60,66)/t29-,30-,33-,34-/m1/s1
InChIKeyQLSKFQNAWACSLM-ZEDJEROUSA-N
XLogP-0.42
TPSA290.98 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.91
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl 2-[(1R,2R,7R,8R)-12-[2-[2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethoxy]-2-oxoethyl]-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecan-3-yl]acetate with MolForge

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Related Compounds

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10-butyl-7,8-dimethyl-3-[3-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)propyl]benzo[g]pteridine-2,4-dione
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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
10-[2-(2-hydroxyethoxy)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
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10-butyl-7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]benzo[g]pteridine-2,4-dione diiodide
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[(2S,3R,4R)-2,3,4-triacetyloxy-5-[3-[2-(2-aminoethoxy)ethyl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate;2,2,2-trifluoroacetic acid
CID 163320742
ethyl 2-[2-(2-aminophenyl)-3-oxobenzo[g]quinoxalin-4-yl]acetate
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[2,3,4-triacetyloxy-5-[7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate diiodide
CID 71714610
[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl] pentanoate
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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl 2-[(1R,2R,7R,8R)-12-[2-[2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethoxy]-2-oxoethyl]-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecan-3-yl]acetate?
The IUPAC name of 2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl 2-[(1R,2R,7R,8R)-12-[2-[2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethoxy]-2-oxoethyl]-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecan-3-yl]acetate (CID 10677291) is 2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl 2-[(1R,2R,7R,8R)-12-[2-[2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethoxy]-2-oxoethyl]-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecan-3-yl]acetate.
What is the SMILES notation for 2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl 2-[(1R,2R,7R,8R)-12-[2-[2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethoxy]-2-oxoethyl]-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecan-3-yl]acetate?
The canonical SMILES for 2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl 2-[(1R,2R,7R,8R)-12-[2-[2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethoxy]-2-oxoethyl]-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecan-3-yl]acetate is CCn1c(=O)nc2n(CCOC(=O)CN3C(=O)NC(=O)[C@@H]4[C@H]5C(=O)NC(=O)N(CC(=O)OCCn6c7nc(=O)n(CC)c(=O)c-7nc7cc(C)c(C)cc76)[C@H]5[C@@H]43)c3cc(C)c(C)cc3nc-2c1=O.
What is the InChIKey of 2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl 2-[(1R,2R,7R,8R)-12-[2-[2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethoxy]-2-oxoethyl]-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecan-3-yl]acetate?
The InChIKey is QLSKFQNAWACSLM-ZEDJEROUSA-N. The full InChI is InChI=1S/C44H44N12O12/c1-7-51-39(61)31-35(47-41(51)63)53(25-15-21(5)19(3)13-23(25)45-31)9-11-67-27(57)17-55-33-29(37(59)49-43(55)65)30-34(33)56(44(66)50-38(30)60)18-28(58)68-12-10-54-26-16-22(6)20(4)14-24(26)46-32-36(54)48-42(64)52(8-2)40(32)62/h13-16,29-30,33-34H,7-12,17-18H2,1-6H3,(H,49,59,65)(H,50,60,66)/t29-,30-,33-,34-/m1/s1.
What are the key properties of 2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl 2-[(1R,2R,7R,8R)-12-[2-[2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethoxy]-2-oxoethyl]-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecan-3-yl]acetate?
2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl 2-[(1R,2R,7R,8R)-12-[2-[2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethoxy]-2-oxoethyl]-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecan-3-yl]acetate has a molecular weight of 932.91 g/mol, XLogP of -0.42, 12 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl 2-[(1R,2R,7R,8R)-12-[2-[2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethoxy]-2-oxoethyl]-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecan-3-yl]acetate is sourced from PubChem (CID 10677291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).