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

C20H23N5O4 — CID 88988677

IUPAC(2S)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperidine-2-carboxylic acid
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN3CCCC[C@H]3C(=O)O)c2cc1C
InChIInChI=1S/C20H23N5O4/c1-11-9-13-15(10-12(11)2)25(17-16(21-13)18(26)23-20(29)22-17)8-7-24-6-4-3-5-14(24)19(27)28/h9-10,14H,3-8H2,1-2H3,(H,27,28)(H,23,26,29)/t14-/m0/s1
InChIKeySWGIYFOYEBXYMR-AWEZNQCLSA-N
MW397.44 g/mol
LogP1.14
Rot. Bonds4

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

(2S)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperidine-2-carboxylic acid (PubChem CID 88988677) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is (2S)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperidine-2-carboxylic acid
PubChem CID88988677
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name(2S)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperidine-2-carboxylic acid
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN3CCCC[C@H]3C(=O)O)c2cc1C
InChIInChI=1S/C20H23N5O4/c1-11-9-13-15(10-12(11)2)25(17-16(21-13)18(26)23-20(29)22-17)8-7-24-6-4-3-5-14(24)19(27)28/h9-10,14H,3-8H2,1-2H3,(H,27,28)(H,23,26,29)/t14-/m0/s1
InChIKeySWGIYFOYEBXYMR-AWEZNQCLSA-N
XLogP1.14
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (2S)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperidine-2-carboxylic acid (CID 88988677) is (2S)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperidine-2-carboxylic acid is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN3CCCC[C@H]3C(=O)O)c2cc1C.
What is the InChIKey of (2S)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperidine-2-carboxylic acid?
The InChIKey is SWGIYFOYEBXYMR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-11-9-13-15(10-12(11)2)25(17-16(21-13)18(26)23-20(29)22-17)8-7-24-6-4-3-5-14(24)19(27)28/h9-10,14H,3-8H2,1-2H3,(H,27,28)(H,23,26,29)/t14-/m0/s1.
What are the key properties of (2S)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperidine-2-carboxylic acid?
(2S)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperidine-2-carboxylic acid has a molecular weight of 397.44 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 88988677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).