N-(7-methyl-2,4-dioxo-3-prop-2-enyl-1H-benzo[g]pteridin-8-yl)heptanamide

C21H25N5O3 — CID 22428510

IUPACN-(7-methyl-2,4-dioxo-3-prop-2-enyl-1H-benzo[g]pteridin-8-yl)heptanamide
SMILESC=CCn1c(=O)[nH]c2nc3cc(NC(=O)CCCCCC)c(C)cc3nc2c1=O
InChIInChI=1S/C21H25N5O3/c1-4-6-7-8-9-17(27)22-14-12-16-15(11-13(14)3)23-18-19(24-16)25-21(29)26(10-5-2)20(18)28/h5,11-12H,2,4,6-10H2,1,3H3,(H,22,27)(H,24,25,29)
InChIKeyWCDMENPTIGMWLU-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.04
Rot. Bonds8

About N-(7-methyl-2,4-dioxo-3-prop-2-enyl-1H-benzo[g]pteridin-8-yl)heptanamide

N-(7-methyl-2,4-dioxo-3-prop-2-enyl-1H-benzo[g]pteridin-8-yl)heptanamide (PubChem CID 22428510) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-(7-methyl-2,4-dioxo-3-prop-2-enyl-1H-benzo[g]pteridin-8-yl)heptanamide.

Molecular Properties

Compound NameN-(7-methyl-2,4-dioxo-3-prop-2-enyl-1H-benzo[g]pteridin-8-yl)heptanamide
PubChem CID22428510
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC NameN-(7-methyl-2,4-dioxo-3-prop-2-enyl-1H-benzo[g]pteridin-8-yl)heptanamide
SMILESC=CCn1c(=O)[nH]c2nc3cc(NC(=O)CCCCCC)c(C)cc3nc2c1=O
InChIInChI=1S/C21H25N5O3/c1-4-6-7-8-9-17(27)22-14-12-16-15(11-13(14)3)23-18-19(24-16)25-21(29)26(10-5-2)20(18)28/h5,11-12H,2,4,6-10H2,1,3H3,(H,22,27)(H,24,25,29)
InChIKeyWCDMENPTIGMWLU-UHFFFAOYSA-N
XLogP3.04
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 N-(7-methyl-2,4-dioxo-3-prop-2-enyl-1H-benzo[g]pteridin-8-yl)heptanamide?
The IUPAC name of N-(7-methyl-2,4-dioxo-3-prop-2-enyl-1H-benzo[g]pteridin-8-yl)heptanamide (CID 22428510) is N-(7-methyl-2,4-dioxo-3-prop-2-enyl-1H-benzo[g]pteridin-8-yl)heptanamide.
What is the SMILES notation for N-(7-methyl-2,4-dioxo-3-prop-2-enyl-1H-benzo[g]pteridin-8-yl)heptanamide?
The canonical SMILES for N-(7-methyl-2,4-dioxo-3-prop-2-enyl-1H-benzo[g]pteridin-8-yl)heptanamide is C=CCn1c(=O)[nH]c2nc3cc(NC(=O)CCCCCC)c(C)cc3nc2c1=O.
What is the InChIKey of N-(7-methyl-2,4-dioxo-3-prop-2-enyl-1H-benzo[g]pteridin-8-yl)heptanamide?
The InChIKey is WCDMENPTIGMWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-4-6-7-8-9-17(27)22-14-12-16-15(11-13(14)3)23-18-19(24-16)25-21(29)26(10-5-2)20(18)28/h5,11-12H,2,4,6-10H2,1,3H3,(H,22,27)(H,24,25,29).
What are the key properties of N-(7-methyl-2,4-dioxo-3-prop-2-enyl-1H-benzo[g]pteridin-8-yl)heptanamide?
N-(7-methyl-2,4-dioxo-3-prop-2-enyl-1H-benzo[g]pteridin-8-yl)heptanamide has a molecular weight of 395.46 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methyl-2,4-dioxo-3-prop-2-enyl-1H-benzo[g]pteridin-8-yl)heptanamide is sourced from PubChem (CID 22428510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).