3-[10-[3-(4-chlorophenyl)propyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]propanamide

C23H22ClN5O3 — CID 89396216

IUPAC3-[10-[3-(4-chlorophenyl)propyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]propanamide
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCc3ccc(Cl)cc3)c2cc1CCC(N)=O
InChIInChI=1S/C23H22ClN5O3/c1-13-11-17-18(12-15(13)6-9-19(25)30)29(10-2-3-14-4-7-16(24)8-5-14)21-20(26-17)22(31)28-23(32)27-21/h4-5,7-8,11-12H,2-3,6,9-10H2,1H3,(H2,25,30)(H,28,31,32)
InChIKeyLCAWGHMFCSBEKX-UHFFFAOYSA-N
MW451.91 g/mol
LogP2.60
Rot. Bonds7

About 3-[10-[3-(4-chlorophenyl)propyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]propanamide

3-[10-[3-(4-chlorophenyl)propyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]propanamide (PubChem CID 89396216) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is 3-[10-[3-(4-chlorophenyl)propyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]propanamide.

Molecular Properties

Compound Name3-[10-[3-(4-chlorophenyl)propyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]propanamide
PubChem CID89396216
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC Name3-[10-[3-(4-chlorophenyl)propyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]propanamide
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCc3ccc(Cl)cc3)c2cc1CCC(N)=O
InChIInChI=1S/C23H22ClN5O3/c1-13-11-17-18(12-15(13)6-9-19(25)30)29(10-2-3-14-4-7-16(24)8-5-14)21-20(26-17)22(31)28-23(32)27-21/h4-5,7-8,11-12H,2-3,6,9-10H2,1H3,(H2,25,30)(H,28,31,32)
InChIKeyLCAWGHMFCSBEKX-UHFFFAOYSA-N
XLogP2.60
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 52.60
H-Bond Donors ≤ 52
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 3-[10-[3-(4-chlorophenyl)propyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]propanamide?
The IUPAC name of 3-[10-[3-(4-chlorophenyl)propyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]propanamide (CID 89396216) is 3-[10-[3-(4-chlorophenyl)propyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]propanamide.
What is the SMILES notation for 3-[10-[3-(4-chlorophenyl)propyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]propanamide?
The canonical SMILES for 3-[10-[3-(4-chlorophenyl)propyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]propanamide is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCc3ccc(Cl)cc3)c2cc1CCC(N)=O.
What is the InChIKey of 3-[10-[3-(4-chlorophenyl)propyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]propanamide?
The InChIKey is LCAWGHMFCSBEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c1-13-11-17-18(12-15(13)6-9-19(25)30)29(10-2-3-14-4-7-16(24)8-5-14)21-20(26-17)22(31)28-23(32)27-21/h4-5,7-8,11-12H,2-3,6,9-10H2,1H3,(H2,25,30)(H,28,31,32).
What are the key properties of 3-[10-[3-(4-chlorophenyl)propyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]propanamide?
3-[10-[3-(4-chlorophenyl)propyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]propanamide has a molecular weight of 451.91 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-[3-(4-chlorophenyl)propyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]propanamide is sourced from PubChem (CID 89396216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).