[1-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-3-phenylpropan-2-yl]carbamic acid

C22H21N5O4 — CID 123318667

IUPAC[1-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-3-phenylpropan-2-yl]carbamic acid
SMILESCc1cc2nc3[nH]c(=O)n(CC(Cc4ccccc4)NC(=O)O)c(=O)c3nc2cc1C
InChIInChI=1S/C22H21N5O4/c1-12-8-16-17(9-13(12)2)25-19-18(24-16)20(28)27(21(29)26-19)11-15(23-22(30)31)10-14-6-4-3-5-7-14/h3-9,15,23H,10-11H2,1-2H3,(H,30,31)(H,25,26,29)
InChIKeyYVCOISDKMJOMJU-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.13
Rot. Bonds5

About [1-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-3-phenylpropan-2-yl]carbamic acid

[1-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-3-phenylpropan-2-yl]carbamic acid (PubChem CID 123318667) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is [1-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-3-phenylpropan-2-yl]carbamic acid
PubChem CID123318667
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name[1-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-3-phenylpropan-2-yl]carbamic acid
SMILESCc1cc2nc3[nH]c(=O)n(CC(Cc4ccccc4)NC(=O)O)c(=O)c3nc2cc1C
InChIInChI=1S/C22H21N5O4/c1-12-8-16-17(9-13(12)2)25-19-18(24-16)20(28)27(21(29)26-19)11-15(23-22(30)31)10-14-6-4-3-5-7-14/h3-9,15,23H,10-11H2,1-2H3,(H,30,31)(H,25,26,29)
InChIKeyYVCOISDKMJOMJU-UHFFFAOYSA-N
XLogP2.13
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [1-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-3-phenylpropan-2-yl]carbamic acid?
The IUPAC name of [1-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-3-phenylpropan-2-yl]carbamic acid (CID 123318667) is [1-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-3-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for [1-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-3-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for [1-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-3-phenylpropan-2-yl]carbamic acid is Cc1cc2nc3[nH]c(=O)n(CC(Cc4ccccc4)NC(=O)O)c(=O)c3nc2cc1C.
What is the InChIKey of [1-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-3-phenylpropan-2-yl]carbamic acid?
The InChIKey is YVCOISDKMJOMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-12-8-16-17(9-13(12)2)25-19-18(24-16)20(28)27(21(29)26-19)11-15(23-22(30)31)10-14-6-4-3-5-7-14/h3-9,15,23H,10-11H2,1-2H3,(H,30,31)(H,25,26,29).
What are the key properties of [1-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-3-phenylpropan-2-yl]carbamic acid?
[1-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 419.44 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 123318667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).