10-heptyl-7-methyl-8-propan-2-ylbenzo[g]pteridine-2,4-dione

C21H28N4O2 — CID 91207684

IUPAC10-heptyl-7-methyl-8-propan-2-ylbenzo[g]pteridine-2,4-dione
SMILESCCCCCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C(C)C)cc21
InChIInChI=1S/C21H28N4O2/c1-5-6-7-8-9-10-25-17-12-15(13(2)3)14(4)11-16(17)22-18-19(25)23-21(27)24-20(18)26/h11-13H,5-10H2,1-4H3,(H,24,26,27)
InChIKeyQSLZSLHDVRGAJZ-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.99
Rot. Bonds7

About 10-heptyl-7-methyl-8-propan-2-ylbenzo[g]pteridine-2,4-dione

10-heptyl-7-methyl-8-propan-2-ylbenzo[g]pteridine-2,4-dione (PubChem CID 91207684) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 10-heptyl-7-methyl-8-propan-2-ylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name10-heptyl-7-methyl-8-propan-2-ylbenzo[g]pteridine-2,4-dione
PubChem CID91207684
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name10-heptyl-7-methyl-8-propan-2-ylbenzo[g]pteridine-2,4-dione
SMILESCCCCCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C(C)C)cc21
InChIInChI=1S/C21H28N4O2/c1-5-6-7-8-9-10-25-17-12-15(13(2)3)14(4)11-16(17)22-18-19(25)23-21(27)24-20(18)26/h11-13H,5-10H2,1-4H3,(H,24,26,27)
InChIKeyQSLZSLHDVRGAJZ-UHFFFAOYSA-N
XLogP3.99
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

5-(7-methyl-2,4-dioxo-8-propan-2-ylbenzo[g]pteridin-10-yl)pentanoic acid
CID 90878830
8-[2-(4-fluorophenyl)ethylamino]-7-methyl-10-octylbenzo[g]pteridine-2,4-dione
CID 91504512
6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-N-hydroxyhexanamide
CID 86663571
10-[5-(2,5-dioxoimidazolidin-1-yl)pentyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
CID 88988617
7,8-dimethyl-10-(4-phenylbutyl)benzo[g]pteridine-2,4-dione
CID 88899590
6-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]hexanal
CID 88587220
7,8-dimethyl-10-[3-(4-methylphenyl)propyl]benzo[g]pteridine-2,4-dione
CID 53492640
8-(dimethylamino)-10-(8-hydroxynon-8-enyl)-7-methylbenzo[g]pteridine-2,4-dione
CID 88580571
ethyl 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)benzo[g]pteridin-10-yl]heptanoate
CID 71538608
7,8-dimethyl-10-(3-phenylbutyl)benzo[g]pteridine-2,4-dione
CID 87408696
7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid
CID 86663569
10-(6-diethoxyphosphorylhexyl)-8-(dimethylamino)-7-methylbenzo[g]pteridine-2,4-dione
CID 86663530

Frequently Asked Questions

What is the IUPAC name of 10-heptyl-7-methyl-8-propan-2-ylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 10-heptyl-7-methyl-8-propan-2-ylbenzo[g]pteridine-2,4-dione (CID 91207684) is 10-heptyl-7-methyl-8-propan-2-ylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 10-heptyl-7-methyl-8-propan-2-ylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 10-heptyl-7-methyl-8-propan-2-ylbenzo[g]pteridine-2,4-dione is CCCCCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C(C)C)cc21.
What is the InChIKey of 10-heptyl-7-methyl-8-propan-2-ylbenzo[g]pteridine-2,4-dione?
The InChIKey is QSLZSLHDVRGAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-5-6-7-8-9-10-25-17-12-15(13(2)3)14(4)11-16(17)22-18-19(25)23-21(27)24-20(18)26/h11-13H,5-10H2,1-4H3,(H,24,26,27).
What are the key properties of 10-heptyl-7-methyl-8-propan-2-ylbenzo[g]pteridine-2,4-dione?
10-heptyl-7-methyl-8-propan-2-ylbenzo[g]pteridine-2,4-dione has a molecular weight of 368.48 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-heptyl-7-methyl-8-propan-2-ylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 91207684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).