7-[8-(cyclopentylamino)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl]heptanoic acid

C23H30N5O4+ — CID 134812684

IUPAC7-[8-(cyclopentylamino)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl]heptanoic acid
SMILESCc1cc2nc3c(=O)[nH]c(=O)[nH]c3[n+](CCCCCCC(=O)O)c2cc1NC1CCCC1
InChIInChI=1S/C23H29N5O4/c1-14-12-17-18(13-16(14)24-15-8-5-6-9-15)28(11-7-3-2-4-10-19(29)30)21-20(25-17)22(31)27-23(32)26-21/h12-13,15H,2-11H2,1H3,(H3,24,26,27,29,30,31,32)/p+1
InChIKeyAJTKEKBUVMMJJR-UHFFFAOYSA-O
MW440.52 g/mol
LogP2.75
Rot. Bonds9

About 7-[8-(cyclopentylamino)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl]heptanoic acid

7-[8-(cyclopentylamino)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl]heptanoic acid (PubChem CID 134812684) has the molecular formula C23H30N5O4+ and a molecular weight of 440.52 g/mol. Its IUPAC name is 7-[8-(cyclopentylamino)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl]heptanoic acid.

Molecular Properties

Compound Name7-[8-(cyclopentylamino)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl]heptanoic acid
PubChem CID134812684
Molecular FormulaC23H30N5O4+
Molecular Weight440.52 g/mol
Exact Mass440.23
IUPAC Name7-[8-(cyclopentylamino)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl]heptanoic acid
SMILESCc1cc2nc3c(=O)[nH]c(=O)[nH]c3[n+](CCCCCCC(=O)O)c2cc1NC1CCCC1
InChIInChI=1S/C23H29N5O4/c1-14-12-17-18(13-16(14)24-15-8-5-6-9-15)28(11-7-3-2-4-10-19(29)30)21-20(25-17)22(31)27-23(32)26-21/h12-13,15H,2-11H2,1H3,(H3,24,26,27,29,30,31,32)/p+1
InChIKeyAJTKEKBUVMMJJR-UHFFFAOYSA-O
XLogP2.75
TPSA131.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.75
H-Bond Donors ≤ 54
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[8-(cyclopentylamino)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl]heptanoic acid?
The IUPAC name of 7-[8-(cyclopentylamino)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl]heptanoic acid (CID 134812684) is 7-[8-(cyclopentylamino)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl]heptanoic acid.
What is the SMILES notation for 7-[8-(cyclopentylamino)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl]heptanoic acid?
The canonical SMILES for 7-[8-(cyclopentylamino)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl]heptanoic acid is Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3[n+](CCCCCCC(=O)O)c2cc1NC1CCCC1.
What is the InChIKey of 7-[8-(cyclopentylamino)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl]heptanoic acid?
The InChIKey is AJTKEKBUVMMJJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N5O4/c1-14-12-17-18(13-16(14)24-15-8-5-6-9-15)28(11-7-3-2-4-10-19(29)30)21-20(25-17)22(31)27-23(32)26-21/h12-13,15H,2-11H2,1H3,(H3,24,26,27,29,30,31,32)/p+1.
What are the key properties of 7-[8-(cyclopentylamino)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl]heptanoic acid?
7-[8-(cyclopentylamino)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl]heptanoic acid has a molecular weight of 440.52 g/mol, XLogP of 2.75, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-(cyclopentylamino)-7-methyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl]heptanoic acid is sourced from PubChem (CID 134812684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).