[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-cyclohexylcarbamate

C21H19ClN6O3 — CID 22754762

IUPAC[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)OC1c2nccnc2C(=O)N1c1ccc2ccc(Cl)nc2n1
InChIInChI=1S/C21H19ClN6O3/c22-14-8-6-12-7-9-15(27-18(12)26-14)28-19(29)16-17(24-11-10-23-16)20(28)31-21(30)25-13-4-2-1-3-5-13/h6-11,13,20H,1-5H2,(H,25,30)
InChIKeyMOESFLORTNGYQN-UHFFFAOYSA-N
MW438.88 g/mol
LogP3.79
Rot. Bonds3

About [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-cyclohexylcarbamate

[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-cyclohexylcarbamate (PubChem CID 22754762) has the molecular formula C21H19ClN6O3 and a molecular weight of 438.88 g/mol. Its IUPAC name is [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-cyclohexylcarbamate
PubChem CID22754762
Molecular FormulaC21H19ClN6O3
Molecular Weight438.88 g/mol
Exact Mass438.12
IUPAC Name[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)OC1c2nccnc2C(=O)N1c1ccc2ccc(Cl)nc2n1
InChIInChI=1S/C21H19ClN6O3/c22-14-8-6-12-7-9-15(27-18(12)26-14)28-19(29)16-17(24-11-10-23-16)20(28)31-21(30)25-13-4-2-1-3-5-13/h6-11,13,20H,1-5H2,(H,25,30)
InChIKeyMOESFLORTNGYQN-UHFFFAOYSA-N
XLogP3.79
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-cyclohexylcarbamate?
The IUPAC name of [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-cyclohexylcarbamate (CID 22754762) is [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-cyclohexylcarbamate.
What is the SMILES notation for [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-cyclohexylcarbamate?
The canonical SMILES for [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-cyclohexylcarbamate is O=C(NC1CCCCC1)OC1c2nccnc2C(=O)N1c1ccc2ccc(Cl)nc2n1.
What is the InChIKey of [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-cyclohexylcarbamate?
The InChIKey is MOESFLORTNGYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O3/c22-14-8-6-12-7-9-15(27-18(12)26-14)28-19(29)16-17(24-11-10-23-16)20(28)31-21(30)25-13-4-2-1-3-5-13/h6-11,13,20H,1-5H2,(H,25,30).
What are the key properties of [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-cyclohexylcarbamate?
[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-cyclohexylcarbamate has a molecular weight of 438.88 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-cyclohexylcarbamate is sourced from PubChem (CID 22754762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).