10-[2-(2-benzylpyrrolidin-1-yl)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

C25H27N5O2 — CID 88988613

IUPAC10-[2-(2-benzylpyrrolidin-1-yl)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN3CCCC3Cc3ccccc3)c2cc1C
InChIInChI=1S/C25H27N5O2/c1-16-13-20-21(14-17(16)2)30(23-22(26-20)24(31)28-25(32)27-23)12-11-29-10-6-9-19(29)15-18-7-4-3-5-8-18/h3-5,7-8,13-14,19H,6,9-12,15H2,1-2H3,(H,28,31,32)
InChIKeyLEWSIDQYBLUMJB-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.91
Rot. Bonds5

About 10-[2-(2-benzylpyrrolidin-1-yl)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

10-[2-(2-benzylpyrrolidin-1-yl)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (PubChem CID 88988613) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 10-[2-(2-benzylpyrrolidin-1-yl)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name10-[2-(2-benzylpyrrolidin-1-yl)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
PubChem CID88988613
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name10-[2-(2-benzylpyrrolidin-1-yl)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN3CCCC3Cc3ccccc3)c2cc1C
InChIInChI=1S/C25H27N5O2/c1-16-13-20-21(14-17(16)2)30(23-22(26-20)24(31)28-25(32)27-23)12-11-29-10-6-9-19(29)15-18-7-4-3-5-8-18/h3-5,7-8,13-14,19H,6,9-12,15H2,1-2H3,(H,28,31,32)
InChIKeyLEWSIDQYBLUMJB-UHFFFAOYSA-N
XLogP2.91
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.91
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-[2-(2-benzylpyrrolidin-1-yl)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 10-[2-(2-benzylpyrrolidin-1-yl)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (CID 88988613) is 10-[2-(2-benzylpyrrolidin-1-yl)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 10-[2-(2-benzylpyrrolidin-1-yl)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 10-[2-(2-benzylpyrrolidin-1-yl)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN3CCCC3Cc3ccccc3)c2cc1C.
What is the InChIKey of 10-[2-(2-benzylpyrrolidin-1-yl)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The InChIKey is LEWSIDQYBLUMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-16-13-20-21(14-17(16)2)30(23-22(26-20)24(31)28-25(32)27-23)12-11-29-10-6-9-19(29)15-18-7-4-3-5-8-18/h3-5,7-8,13-14,19H,6,9-12,15H2,1-2H3,(H,28,31,32).
What are the key properties of 10-[2-(2-benzylpyrrolidin-1-yl)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
10-[2-(2-benzylpyrrolidin-1-yl)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione has a molecular weight of 429.52 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(2-benzylpyrrolidin-1-yl)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 88988613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).