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

C26H31N5O3 — CID 88899652

IUPAC10-[3-[4-(3-amino-3-methylbutoxy)phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCc3ccc(OCCC(C)(C)N)cc3)c2cc1C
InChIInChI=1S/C26H31N5O3/c1-16-14-20-21(15-17(16)2)31(23-22(28-20)24(32)30-25(33)29-23)12-5-6-18-7-9-19(10-8-18)34-13-11-26(3,4)27/h7-10,14-15H,5-6,11-13,27H2,1-4H3,(H,30,32,33)
InChIKeyWCRJEBLJRAIFLO-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.34
Rot. Bonds8

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

10-[3-[4-(3-amino-3-methylbutoxy)phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (PubChem CID 88899652) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 10-[3-[4-(3-amino-3-methylbutoxy)phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name10-[3-[4-(3-amino-3-methylbutoxy)phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
PubChem CID88899652
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name10-[3-[4-(3-amino-3-methylbutoxy)phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCc3ccc(OCCC(C)(C)N)cc3)c2cc1C
InChIInChI=1S/C26H31N5O3/c1-16-14-20-21(15-17(16)2)31(23-22(28-20)24(32)30-25(33)29-23)12-5-6-18-7-9-19(10-8-18)34-13-11-26(3,4)27/h7-10,14-15H,5-6,11-13,27H2,1-4H3,(H,30,32,33)
InChIKeyWCRJEBLJRAIFLO-UHFFFAOYSA-N
XLogP3.34
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-(3-amino-3-methylbutoxy)phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 10-[3-[4-(3-amino-3-methylbutoxy)phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (CID 88899652) is 10-[3-[4-(3-amino-3-methylbutoxy)phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 10-[3-[4-(3-amino-3-methylbutoxy)phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 10-[3-[4-(3-amino-3-methylbutoxy)phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCc3ccc(OCCC(C)(C)N)cc3)c2cc1C.
What is the InChIKey of 10-[3-[4-(3-amino-3-methylbutoxy)phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The InChIKey is WCRJEBLJRAIFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-16-14-20-21(15-17(16)2)31(23-22(28-20)24(32)30-25(33)29-23)12-5-6-18-7-9-19(10-8-18)34-13-11-26(3,4)27/h7-10,14-15H,5-6,11-13,27H2,1-4H3,(H,30,32,33).
What are the key properties of 10-[3-[4-(3-amino-3-methylbutoxy)phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
10-[3-[4-(3-amino-3-methylbutoxy)phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione has a molecular weight of 461.57 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-(3-amino-3-methylbutoxy)phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 88899652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).