10-[3-(3-methoxyphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

C22H22N4O3 — CID 53491754

IUPAC10-[3-(3-methoxyphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCOc1cccc(CCCn2c3nc(=O)[nH]c(=O)c-3nc3cc(C)c(C)cc32)c1
InChIInChI=1S/C22H22N4O3/c1-13-10-17-18(11-14(13)2)26(20-19(23-17)21(27)25-22(28)24-20)9-5-7-15-6-4-8-16(12-15)29-3/h4,6,8,10-12H,5,7,9H2,1-3H3,(H,25,27,28)
InChIKeyXRUBOJFVLUOLNG-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.84
Rot. Bonds5

About 10-[3-(3-methoxyphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

10-[3-(3-methoxyphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (PubChem CID 53491754) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 10-[3-(3-methoxyphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name10-[3-(3-methoxyphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
PubChem CID53491754
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name10-[3-(3-methoxyphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCOc1cccc(CCCn2c3nc(=O)[nH]c(=O)c-3nc3cc(C)c(C)cc32)c1
InChIInChI=1S/C22H22N4O3/c1-13-10-17-18(11-14(13)2)26(20-19(23-17)21(27)25-22(28)24-20)9-5-7-15-6-4-8-16(12-15)29-3/h4,6,8,10-12H,5,7,9H2,1-3H3,(H,25,27,28)
InChIKeyXRUBOJFVLUOLNG-UHFFFAOYSA-N
XLogP2.84
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
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 10-[3-(3-methoxyphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 10-[3-(3-methoxyphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (CID 53491754) is 10-[3-(3-methoxyphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 10-[3-(3-methoxyphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 10-[3-(3-methoxyphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is COc1cccc(CCCn2c3nc(=O)[nH]c(=O)c-3nc3cc(C)c(C)cc32)c1.
What is the InChIKey of 10-[3-(3-methoxyphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The InChIKey is XRUBOJFVLUOLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-13-10-17-18(11-14(13)2)26(20-19(23-17)21(27)25-22(28)24-20)9-5-7-15-6-4-8-16(12-15)29-3/h4,6,8,10-12H,5,7,9H2,1-3H3,(H,25,27,28).
What are the key properties of 10-[3-(3-methoxyphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
10-[3-(3-methoxyphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione has a molecular weight of 390.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(3-methoxyphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 53491754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).