7-(1-iodo-3,6-dihydro-2H-pyridin-4-yl)-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-1-methyl-2,3-dihydroquinoxaline-6-carbonitrile

C27H28IN5O2 — CID 167009109

About 7-(1-iodo-3,6-dihydro-2H-pyridin-4-yl)-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-1-methyl-2,3-dihydroquinoxaline-6-carbonitrile

7-(1-iodo-3,6-dihydro-2H-pyridin-4-yl)-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-1-methyl-2,3-dihydroquinoxaline-6-carbonitrile (PubChem CID 167009109) has the molecular formula C27H28IN5O2 and a molecular weight of 581.46 g/mol. Its IUPAC name is 7-(1-iodo-3,6-dihydro-2H-pyridin-4-yl)-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-1-methyl-2,3-dihydroquinoxaline-6-carbonitrile.

Molecular Properties

• Compound Name: 7-(1-iodo-3,6-dihydro-2H-pyridin-4-yl)-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-1-methyl-2,3-dihydroquinoxaline-6-carbonitrile
• PubChem CID: 167009109
• Molecular Formula: C27H28IN5O2
• Molecular Weight: 581.46 g/mol
• Exact Mass: 581.13
• IUPAC Name: 7-(1-iodo-3,6-dihydro-2H-pyridin-4-yl)-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-1-methyl-2,3-dihydroquinoxaline-6-carbonitrile
• SMILES: COc1cc(N2CCN(C)c3cc(C4=CCN(I)CC4)c(C#N)cc32)c2cc(C)c(=O)n(C)c2c1
• InChI: InChI=1S/C27H28IN5O2/c1-17-11-22-23(31(3)27(17)34)13-20(35-4)14-24(22)33-10-9-30(2)25-15-21(19(16-29)12-26(25)33)18-5-7-32(28)8-6-18/h5,11-15H,6-10H2,1-4H3
• InChIKey: HOZPCNGMYSUWCV-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 64.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.46
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(1-iodo-3,6-dihydro-2H-pyridin-4-yl)-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-1-methyl-2,3-dihydroquinoxaline-6-carbonitrile?

The IUPAC name of 7-(1-iodo-3,6-dihydro-2H-pyridin-4-yl)-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-1-methyl-2,3-dihydroquinoxaline-6-carbonitrile (CID 167009109) is 7-(1-iodo-3,6-dihydro-2H-pyridin-4-yl)-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-1-methyl-2,3-dihydroquinoxaline-6-carbonitrile.

What is the SMILES notation for 7-(1-iodo-3,6-dihydro-2H-pyridin-4-yl)-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-1-methyl-2,3-dihydroquinoxaline-6-carbonitrile?

The canonical SMILES for 7-(1-iodo-3,6-dihydro-2H-pyridin-4-yl)-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-1-methyl-2,3-dihydroquinoxaline-6-carbonitrile is COc1cc(N2CCN(C)c3cc(C4=CCN(I)CC4)c(C#N)cc32)c2cc(C)c(=O)n(C)c2c1.

What is the InChIKey of 7-(1-iodo-3,6-dihydro-2H-pyridin-4-yl)-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-1-methyl-2,3-dihydroquinoxaline-6-carbonitrile?

The InChIKey is HOZPCNGMYSUWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28IN5O2/c1-17-11-22-23(31(3)27(17)34)13-20(35-4)14-24(22)33-10-9-30(2)25-15-21(19(16-29)12-26(25)33)18-5-7-32(28)8-6-18/h5,11-15H,6-10H2,1-4H3.

What are the key properties of 7-(1-iodo-3,6-dihydro-2H-pyridin-4-yl)-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-1-methyl-2,3-dihydroquinoxaline-6-carbonitrile?

7-(1-iodo-3,6-dihydro-2H-pyridin-4-yl)-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-1-methyl-2,3-dihydroquinoxaline-6-carbonitrile has a molecular weight of 581.46 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-iodo-3,6-dihydro-2H-pyridin-4-yl)-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-1-methyl-2,3-dihydroquinoxaline-6-carbonitrile is sourced from PubChem (CID 167009109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).