7-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanal

C23H29N5O3 — CID 88587240

IUPAC7-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanal
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCCCCC=O)c2cc1NC1CCCC1
InChIInChI=1S/C23H29N5O3/c1-15-13-18-19(14-17(15)24-16-9-5-6-10-16)28(11-7-3-2-4-8-12-29)21-20(25-18)22(30)27-23(31)26-21/h12-14,16,24H,2-11H2,1H3,(H,27,30,31)
InChIKeyUTCXBXSLUZRGCY-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.40
Rot. Bonds9

About 7-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanal

7-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanal (PubChem CID 88587240) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 7-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanal.

Molecular Properties

Compound Name7-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanal
PubChem CID88587240
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name7-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanal
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCCCCC=O)c2cc1NC1CCCC1
InChIInChI=1S/C23H29N5O3/c1-15-13-18-19(14-17(15)24-16-9-5-6-10-16)28(11-7-3-2-4-8-12-29)21-20(25-18)22(30)27-23(31)26-21/h12-14,16,24H,2-11H2,1H3,(H,27,30,31)
InChIKeyUTCXBXSLUZRGCY-UHFFFAOYSA-N
XLogP3.40
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
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 7-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanal?
The IUPAC name of 7-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanal (CID 88587240) is 7-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanal.
What is the SMILES notation for 7-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanal?
The canonical SMILES for 7-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanal is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCCCCC=O)c2cc1NC1CCCC1.
What is the InChIKey of 7-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanal?
The InChIKey is UTCXBXSLUZRGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-15-13-18-19(14-17(15)24-16-9-5-6-10-16)28(11-7-3-2-4-8-12-29)21-20(25-18)22(30)27-23(31)26-21/h12-14,16,24H,2-11H2,1H3,(H,27,30,31).
What are the key properties of 7-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanal?
7-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanal has a molecular weight of 423.52 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]heptanal is sourced from PubChem (CID 88587240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).