tert-butyl N-[2-(8-chloro-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-[(4-chlorophenyl)methyl]carbamate

C25H25Cl2N5O4 — CID 87168339

IUPACtert-butyl N-[2-(8-chloro-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-[(4-chlorophenyl)methyl]carbamate
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN(Cc3ccc(Cl)cc3)C(=O)OC(C)(C)C)c2cc1Cl
InChIInChI=1S/C25H25Cl2N5O4/c1-14-11-18-19(12-17(14)27)32(21-20(28-18)22(33)30-23(34)29-21)10-9-31(24(35)36-25(2,3)4)13-15-5-7-16(26)8-6-15/h5-8,11-12H,9-10,13H2,1-4H3,(H,30,33,34)
InChIKeyDWRDSRLBHUWICK-UHFFFAOYSA-N
MW530.41 g/mol
LogP4.64
Rot. Bonds5

About tert-butyl N-[2-(8-chloro-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-[(4-chlorophenyl)methyl]carbamate

tert-butyl N-[2-(8-chloro-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 87168339) has the molecular formula C25H25Cl2N5O4 and a molecular weight of 530.41 g/mol. Its IUPAC name is tert-butyl N-[2-(8-chloro-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-[(4-chlorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(8-chloro-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-[(4-chlorophenyl)methyl]carbamate
PubChem CID87168339
Molecular FormulaC25H25Cl2N5O4
Molecular Weight530.41 g/mol
Exact Mass529.13
IUPAC Nametert-butyl N-[2-(8-chloro-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-[(4-chlorophenyl)methyl]carbamate
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN(Cc3ccc(Cl)cc3)C(=O)OC(C)(C)C)c2cc1Cl
InChIInChI=1S/C25H25Cl2N5O4/c1-14-11-18-19(12-17(14)27)32(21-20(28-18)22(33)30-23(34)29-21)10-9-31(24(35)36-25(2,3)4)13-15-5-7-16(26)8-6-15/h5-8,11-12H,9-10,13H2,1-4H3,(H,30,33,34)
InChIKeyDWRDSRLBHUWICK-UHFFFAOYSA-N
XLogP4.64
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.41
LogP ≤ 54.64
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-[2-(8-chloro-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-[(4-chlorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[2-(8-chloro-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-[(4-chlorophenyl)methyl]carbamate (CID 87168339) is tert-butyl N-[2-(8-chloro-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-[(4-chlorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(8-chloro-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-[(4-chlorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(8-chloro-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-[(4-chlorophenyl)methyl]carbamate is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN(Cc3ccc(Cl)cc3)C(=O)OC(C)(C)C)c2cc1Cl.
What is the InChIKey of tert-butyl N-[2-(8-chloro-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-[(4-chlorophenyl)methyl]carbamate?
The InChIKey is DWRDSRLBHUWICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O4/c1-14-11-18-19(12-17(14)27)32(21-20(28-18)22(33)30-23(34)29-21)10-9-31(24(35)36-25(2,3)4)13-15-5-7-16(26)8-6-15/h5-8,11-12H,9-10,13H2,1-4H3,(H,30,33,34).
What are the key properties of tert-butyl N-[2-(8-chloro-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-[(4-chlorophenyl)methyl]carbamate?
tert-butyl N-[2-(8-chloro-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 530.41 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(8-chloro-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 87168339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).