2-[3-[[(E)-but-2-enyl]amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C20H21N5O — CID 144566495

IUPAC2-[3-[[(E)-but-2-enyl]amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESC/C=C/CNc1nc2c(-c3cc4c([nH]3)CCNC4=O)cccc2nc1C
InChIInChI=1S/C20H21N5O/c1-3-4-9-21-19-12(2)23-16-7-5-6-13(18(16)25-19)17-11-14-15(24-17)8-10-22-20(14)26/h3-7,11,24H,8-10H2,1-2H3,(H,21,25)(H,22,26)/b4-3+
InChIKeyNVQBVANMJUAFIJ-ONEGZZNKSA-N
MW347.42 g/mol
LogP3.21
Rot. Bonds4

About 2-[3-[[(E)-but-2-enyl]amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[3-[[(E)-but-2-enyl]amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 144566495) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[3-[[(E)-but-2-enyl]amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[3-[[(E)-but-2-enyl]amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID144566495
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name2-[3-[[(E)-but-2-enyl]amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESC/C=C/CNc1nc2c(-c3cc4c([nH]3)CCNC4=O)cccc2nc1C
InChIInChI=1S/C20H21N5O/c1-3-4-9-21-19-12(2)23-16-7-5-6-13(18(16)25-19)17-11-14-15(24-17)8-10-22-20(14)26/h3-7,11,24H,8-10H2,1-2H3,(H,21,25)(H,22,26)/b4-3+
InChIKeyNVQBVANMJUAFIJ-ONEGZZNKSA-N
XLogP3.21
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(E)-but-2-enyl]amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-[3-[[(E)-but-2-enyl]amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 144566495) is 2-[3-[[(E)-but-2-enyl]amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[3-[[(E)-but-2-enyl]amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[3-[[(E)-but-2-enyl]amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is C/C=C/CNc1nc2c(-c3cc4c([nH]3)CCNC4=O)cccc2nc1C.
What is the InChIKey of 2-[3-[[(E)-but-2-enyl]amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is NVQBVANMJUAFIJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H21N5O/c1-3-4-9-21-19-12(2)23-16-7-5-6-13(18(16)25-19)17-11-14-15(24-17)8-10-22-20(14)26/h3-7,11,24H,8-10H2,1-2H3,(H,21,25)(H,22,26)/b4-3+.
What are the key properties of 2-[3-[[(E)-but-2-enyl]amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-[3-[[(E)-but-2-enyl]amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 347.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(E)-but-2-enyl]amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 144566495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).