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

C22H23N5O3 — CID 50907637

IUPAC10-[2-[(2-methoxyphenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCOc1ccccc1CNCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21
InChIInChI=1S/C22H23N5O3/c1-13-10-16-17(11-14(13)2)27(20-19(24-16)21(28)26-22(29)25-20)9-8-23-12-15-6-4-5-7-18(15)30-3/h4-7,10-11,23H,8-9,12H2,1-3H3,(H,26,28,29)
InChIKeyNDXOABBUSMOJRP-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.00
Rot. Bonds6

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

10-[2-[(2-methoxyphenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (PubChem CID 50907637) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 10-[2-[(2-methoxyphenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name10-[2-[(2-methoxyphenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
PubChem CID50907637
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name10-[2-[(2-methoxyphenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCOc1ccccc1CNCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21
InChIInChI=1S/C22H23N5O3/c1-13-10-16-17(11-14(13)2)27(20-19(24-16)21(28)26-22(29)25-20)9-8-23-12-15-6-4-5-7-18(15)30-3/h4-7,10-11,23H,8-9,12H2,1-3H3,(H,26,28,29)
InChIKeyNDXOABBUSMOJRP-UHFFFAOYSA-N
XLogP2.00
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[(2-methoxyphenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 10-[2-[(2-methoxyphenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (CID 50907637) is 10-[2-[(2-methoxyphenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 10-[2-[(2-methoxyphenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 10-[2-[(2-methoxyphenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is COc1ccccc1CNCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21.
What is the InChIKey of 10-[2-[(2-methoxyphenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The InChIKey is NDXOABBUSMOJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-13-10-16-17(11-14(13)2)27(20-19(24-16)21(28)26-22(29)25-20)9-8-23-12-15-6-4-5-7-18(15)30-3/h4-7,10-11,23H,8-9,12H2,1-3H3,(H,26,28,29).
What are the key properties of 10-[2-[(2-methoxyphenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
10-[2-[(2-methoxyphenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione has a molecular weight of 405.46 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[(2-methoxyphenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 50907637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).