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

C23H29N5O5 — CID 123920818

IUPACtert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate
SMILESCc1cc2nc3c(=O)n(CCNC(=O)OC(C)(C)C)c(=O)[nH]c3nc2cc1OC1CCCC1
InChIInChI=1S/C23H29N5O5/c1-13-11-15-16(12-17(13)32-14-7-5-6-8-14)26-19-18(25-15)20(29)28(21(30)27-19)10-9-24-22(31)33-23(2,3)4/h11-12,14H,5-10H2,1-4H3,(H,24,31)(H,26,27,30)
InChIKeyHICOSNVIJVKXDF-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.79
Rot. Bonds5

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

tert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate (PubChem CID 123920818) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is tert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate
PubChem CID123920818
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Nametert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate
SMILESCc1cc2nc3c(=O)n(CCNC(=O)OC(C)(C)C)c(=O)[nH]c3nc2cc1OC1CCCC1
InChIInChI=1S/C23H29N5O5/c1-13-11-15-16(12-17(13)32-14-7-5-6-8-14)26-19-18(25-15)20(29)28(21(30)27-19)10-9-24-22(31)33-23(2,3)4/h11-12,14H,5-10H2,1-4H3,(H,24,31)(H,26,27,30)
InChIKeyHICOSNVIJVKXDF-UHFFFAOYSA-N
XLogP2.79
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.79
H-Bond Donors ≤ 52
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-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate (CID 123920818) is tert-butyl 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-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate is Cc1cc2nc3c(=O)n(CCNC(=O)OC(C)(C)C)c(=O)[nH]c3nc2cc1OC1CCCC1.
What is the InChIKey of tert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate?
The InChIKey is HICOSNVIJVKXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-13-11-15-16(12-17(13)32-14-7-5-6-8-14)26-19-18(25-15)20(29)28(21(30)27-19)10-9-24-22(31)33-23(2,3)4/h11-12,14H,5-10H2,1-4H3,(H,24,31)(H,26,27,30).
What are the key properties of tert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate?
tert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate has a molecular weight of 455.52 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(8-cyclopentyloxy-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethyl]carbamate is sourced from PubChem (CID 123920818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).