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

C30H35N5O5 — CID 123266709

IUPACtert-butyl N-benzyl-N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate
SMILESCc1cc2nc3c(=O)n(CCN(Cc4ccccc4)C(=O)OC(C)(C)C)c(=O)[nH]c3nc2cc1OC1CCCC1
InChIInChI=1S/C30H35N5O5/c1-19-16-22-23(17-24(19)39-21-12-8-9-13-21)32-26-25(31-22)27(36)35(28(37)33-26)15-14-34(29(38)40-30(2,3)4)18-20-10-6-5-7-11-20/h5-7,10-11,16-17,21H,8-9,12-15,18H2,1-4H3,(H,32,33,37)
InChIKeyLDUHFOPGXBFXAE-UHFFFAOYSA-N
MW545.64 g/mol
LogP4.70
Rot. Bonds7

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

tert-butyl N-benzyl-N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate (PubChem CID 123266709) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate
PubChem CID123266709
Molecular FormulaC30H35N5O5
Molecular Weight545.64 g/mol
Exact Mass545.26
IUPAC Nametert-butyl N-benzyl-N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate
SMILESCc1cc2nc3c(=O)n(CCN(Cc4ccccc4)C(=O)OC(C)(C)C)c(=O)[nH]c3nc2cc1OC1CCCC1
InChIInChI=1S/C30H35N5O5/c1-19-16-22-23(17-24(19)39-21-12-8-9-13-21)32-26-25(31-22)27(36)35(28(37)33-26)15-14-34(29(38)40-30(2,3)4)18-20-10-6-5-7-11-20/h5-7,10-11,16-17,21H,8-9,12-15,18H2,1-4H3,(H,32,33,37)
InChIKeyLDUHFOPGXBFXAE-UHFFFAOYSA-N
XLogP4.70
TPSA119.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-benzyl-N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate (CID 123266709) is tert-butyl N-benzyl-N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate is Cc1cc2nc3c(=O)n(CCN(Cc4ccccc4)C(=O)OC(C)(C)C)c(=O)[nH]c3nc2cc1OC1CCCC1.
What is the InChIKey of tert-butyl N-benzyl-N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate?
The InChIKey is LDUHFOPGXBFXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5/c1-19-16-22-23(17-24(19)39-21-12-8-9-13-21)32-26-25(31-22)27(36)35(28(37)33-26)15-14-34(29(38)40-30(2,3)4)18-20-10-6-5-7-11-20/h5-7,10-11,16-17,21H,8-9,12-15,18H2,1-4H3,(H,32,33,37).
What are the key properties of tert-butyl N-benzyl-N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate?
tert-butyl N-benzyl-N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate has a molecular weight of 545.64 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate is sourced from PubChem (CID 123266709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).