tert-butyl N-[(3,4-dichlorophenyl)methyl]-N-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate

C26H27Cl2N5O4 — CID 123834571

IUPACtert-butyl N-[(3,4-dichlorophenyl)methyl]-N-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate
SMILESCc1cc2nc3[nH]c(=O)n(CCN(Cc4ccc(Cl)c(Cl)c4)C(=O)OC(C)(C)C)c(=O)c3nc2cc1C
InChIInChI=1S/C26H27Cl2N5O4/c1-14-10-19-20(11-15(14)2)30-22-21(29-19)23(34)33(24(35)31-22)9-8-32(25(36)37-26(3,4)5)13-16-6-7-17(27)18(28)12-16/h6-7,10-12H,8-9,13H2,1-5H3,(H,30,31,35)
InChIKeyABORGSYBKLFQSD-UHFFFAOYSA-N
MW544.44 g/mol
LogP4.99
Rot. Bonds5

About tert-butyl N-[(3,4-dichlorophenyl)methyl]-N-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate

tert-butyl N-[(3,4-dichlorophenyl)methyl]-N-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate (PubChem CID 123834571) has the molecular formula C26H27Cl2N5O4 and a molecular weight of 544.44 g/mol. Its IUPAC name is tert-butyl N-[(3,4-dichlorophenyl)methyl]-N-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3,4-dichlorophenyl)methyl]-N-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate
PubChem CID123834571
Molecular FormulaC26H27Cl2N5O4
Molecular Weight544.44 g/mol
Exact Mass543.14
IUPAC Nametert-butyl N-[(3,4-dichlorophenyl)methyl]-N-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate
SMILESCc1cc2nc3[nH]c(=O)n(CCN(Cc4ccc(Cl)c(Cl)c4)C(=O)OC(C)(C)C)c(=O)c3nc2cc1C
InChIInChI=1S/C26H27Cl2N5O4/c1-14-10-19-20(11-15(14)2)30-22-21(29-19)23(34)33(24(35)31-22)9-8-32(25(36)37-26(3,4)5)13-16-6-7-17(27)18(28)12-16/h6-7,10-12H,8-9,13H2,1-5H3,(H,30,31,35)
InChIKeyABORGSYBKLFQSD-UHFFFAOYSA-N
XLogP4.99
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.44
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3,4-dichlorophenyl)methyl]-N-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(3,4-dichlorophenyl)methyl]-N-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate (CID 123834571) is tert-butyl N-[(3,4-dichlorophenyl)methyl]-N-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3,4-dichlorophenyl)methyl]-N-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(3,4-dichlorophenyl)methyl]-N-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate is Cc1cc2nc3[nH]c(=O)n(CCN(Cc4ccc(Cl)c(Cl)c4)C(=O)OC(C)(C)C)c(=O)c3nc2cc1C.
What is the InChIKey of tert-butyl N-[(3,4-dichlorophenyl)methyl]-N-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate?
The InChIKey is ABORGSYBKLFQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O4/c1-14-10-19-20(11-15(14)2)30-22-21(29-19)23(34)33(24(35)31-22)9-8-32(25(36)37-26(3,4)5)13-16-6-7-17(27)18(28)12-16/h6-7,10-12H,8-9,13H2,1-5H3,(H,30,31,35).
What are the key properties of tert-butyl N-[(3,4-dichlorophenyl)methyl]-N-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate?
tert-butyl N-[(3,4-dichlorophenyl)methyl]-N-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate has a molecular weight of 544.44 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3,4-dichlorophenyl)methyl]-N-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate is sourced from PubChem (CID 123834571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).