6-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]hexanal

C19H23N5O3 — CID 88587220

IUPAC6-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]hexanal
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCCCC=O)c2cc1N(C)C
InChIInChI=1S/C19H23N5O3/c1-12-10-13-15(11-14(12)23(2)3)24(8-6-4-5-7-9-25)17-16(20-13)18(26)22-19(27)21-17/h9-11H,4-8H2,1-3H3,(H,22,26,27)
InChIKeyXPTNRJZAVIYKON-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.72
Rot. Bonds7

About 6-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]hexanal

6-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]hexanal (PubChem CID 88587220) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 6-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]hexanal.

Molecular Properties

Compound Name6-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]hexanal
PubChem CID88587220
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name6-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]hexanal
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCCCC=O)c2cc1N(C)C
InChIInChI=1S/C19H23N5O3/c1-12-10-13-15(11-14(12)23(2)3)24(8-6-4-5-7-9-25)17-16(20-13)18(26)22-19(27)21-17/h9-11H,4-8H2,1-3H3,(H,22,26,27)
InChIKeyXPTNRJZAVIYKON-UHFFFAOYSA-N
XLogP1.72
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 6-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]hexanal?
The IUPAC name of 6-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]hexanal (CID 88587220) is 6-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]hexanal.
What is the SMILES notation for 6-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]hexanal?
The canonical SMILES for 6-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]hexanal is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCCCC=O)c2cc1N(C)C.
What is the InChIKey of 6-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]hexanal?
The InChIKey is XPTNRJZAVIYKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-12-10-13-15(11-14(12)23(2)3)24(8-6-4-5-7-9-25)17-16(20-13)18(26)22-19(27)21-17/h9-11H,4-8H2,1-3H3,(H,22,26,27).
What are the key properties of 6-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]hexanal?
6-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]hexanal has a molecular weight of 369.43 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]hexanal is sourced from PubChem (CID 88587220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).