1-[2-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethylamino]ethyl]cyclopropane-1-carboxylic acid

C20H23N5O4 — CID 163837345

IUPAC1-[2-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethylamino]ethyl]cyclopropane-1-carboxylic acid
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCCC3(C(=O)O)CC3)c2cc1C
InChIInChI=1S/C20H23N5O4/c1-11-9-13-14(10-12(11)2)25(16-15(22-13)17(26)24-19(29)23-16)8-7-21-6-5-20(3-4-20)18(27)28/h9-10,21H,3-8H2,1-2H3,(H,27,28)(H,24,26,29)
InChIKeyOIXOIPDDSPGIPV-UHFFFAOYSA-N
MW397.44 g/mol
LogP1.05
Rot. Bonds7

About 1-[2-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethylamino]ethyl]cyclopropane-1-carboxylic acid

1-[2-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethylamino]ethyl]cyclopropane-1-carboxylic acid (PubChem CID 163837345) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 1-[2-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethylamino]ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethylamino]ethyl]cyclopropane-1-carboxylic acid
PubChem CID163837345
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name1-[2-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethylamino]ethyl]cyclopropane-1-carboxylic acid
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCCC3(C(=O)O)CC3)c2cc1C
InChIInChI=1S/C20H23N5O4/c1-11-9-13-14(10-12(11)2)25(16-15(22-13)17(26)24-19(29)23-16)8-7-21-6-5-20(3-4-20)18(27)28/h9-10,21H,3-8H2,1-2H3,(H,27,28)(H,24,26,29)
InChIKeyOIXOIPDDSPGIPV-UHFFFAOYSA-N
XLogP1.05
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 1-[2-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethylamino]ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethylamino]ethyl]cyclopropane-1-carboxylic acid (CID 163837345) is 1-[2-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethylamino]ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethylamino]ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethylamino]ethyl]cyclopropane-1-carboxylic acid is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCCC3(C(=O)O)CC3)c2cc1C.
What is the InChIKey of 1-[2-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethylamino]ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is OIXOIPDDSPGIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-11-9-13-14(10-12(11)2)25(16-15(22-13)17(26)24-19(29)23-16)8-7-21-6-5-20(3-4-20)18(27)28/h9-10,21H,3-8H2,1-2H3,(H,27,28)(H,24,26,29).
What are the key properties of 1-[2-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethylamino]ethyl]cyclopropane-1-carboxylic acid?
1-[2-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethylamino]ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 397.44 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethylamino]ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 163837345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).