propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(pyridin-2-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C24H29N5O3 — CID 162459766

About propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(pyridin-2-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(pyridin-2-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 162459766) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(pyridin-2-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(pyridin-2-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
• PubChem CID: 162459766
• Molecular Formula: C24H29N5O3
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.23
• IUPAC Name: propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(pyridin-2-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
• SMILES: CC(=O)N1c2ccc(C(=C/N)/C=N/Cc3ccccn3)cc2N(C(=O)OC(C)C)C[C@@H]1C
• InChI: InChI=1S/C24H29N5O3/c1-16(2)32-24(31)28-15-17(3)29(18(4)30)22-9-8-19(11-23(22)28)20(12-25)13-26-14-21-7-5-6-10-27-21/h5-13,16-17H,14-15,25H2,1-4H3/b20-12+,26-13+/t17-/m0/s1
• InChIKey: FUGLYLQYXRNGDP-UOVRYETESA-N
• XLogP: 3.76
• TPSA: 101.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(pyridin-2-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The IUPAC name of propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(pyridin-2-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 162459766) is propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(pyridin-2-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

What is the SMILES notation for propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(pyridin-2-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The canonical SMILES for propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(pyridin-2-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(C(=C/N)/C=N/Cc3ccccn3)cc2N(C(=O)OC(C)C)C[C@@H]1C.

What is the InChIKey of propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(pyridin-2-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The InChIKey is FUGLYLQYXRNGDP-UOVRYETESA-N. The full InChI is InChI=1S/C24H29N5O3/c1-16(2)32-24(31)28-15-17(3)29(18(4)30)22-9-8-19(11-23(22)28)20(12-25)13-26-14-21-7-5-6-10-27-21/h5-13,16-17H,14-15,25H2,1-4H3/b20-12+,26-13+/t17-/m0/s1.

What are the key properties of propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(pyridin-2-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(pyridin-2-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 435.53 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(pyridin-2-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 162459766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).