[4-[(4R,11aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-8-yl]-1,4-oxazepan-6-yl]carbamic acid

C29H32N6O3 — CID 175773791

About [4-[(4R,11aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-8-yl]-1,4-oxazepan-6-yl]carbamic acid

[4-[(4R,11aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-8-yl]-1,4-oxazepan-6-yl]carbamic acid (PubChem CID 175773791) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is [4-[(4R,11aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-8-yl]-1,4-oxazepan-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-[(4R,11aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-8-yl]-1,4-oxazepan-6-yl]carbamic acid
• PubChem CID: 175773791
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: [4-[(4R,11aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-8-yl]-1,4-oxazepan-6-yl]carbamic acid
• SMILES: C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2Cc3ccc(N4CCOCC(NC(=O)O)C4)cc3CN21
• InChI: InChI=1S/C29H32N6O3/c1-19-14-34(27-7-5-21(13-30)28-26(27)3-2-8-31-28)17-25-11-20-4-6-24(12-22(20)15-35(19)25)33-9-10-38-18-23(16-33)32-29(36)37/h2-8,12,19,23,25,32H,9-11,14-18H2,1H3,(H,36,37)/t19-,23?,25+/m1/s1
• InChIKey: SNOMSWZSCAPPFL-COXFATBWSA-N
• XLogP: 3.21
• TPSA: 104.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(4R,11aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-8-yl]-1,4-oxazepan-6-yl]carbamic acid?

The IUPAC name of [4-[(4R,11aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-8-yl]-1,4-oxazepan-6-yl]carbamic acid (CID 175773791) is [4-[(4R,11aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-8-yl]-1,4-oxazepan-6-yl]carbamic acid.

What is the SMILES notation for [4-[(4R,11aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-8-yl]-1,4-oxazepan-6-yl]carbamic acid?

The canonical SMILES for [4-[(4R,11aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-8-yl]-1,4-oxazepan-6-yl]carbamic acid is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2Cc3ccc(N4CCOCC(NC(=O)O)C4)cc3CN21.

What is the InChIKey of [4-[(4R,11aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-8-yl]-1,4-oxazepan-6-yl]carbamic acid?

The InChIKey is SNOMSWZSCAPPFL-COXFATBWSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-19-14-34(27-7-5-21(13-30)28-26(27)3-2-8-31-28)17-25-11-20-4-6-24(12-22(20)15-35(19)25)33-9-10-38-18-23(16-33)32-29(36)37/h2-8,12,19,23,25,32H,9-11,14-18H2,1H3,(H,36,37)/t19-,23?,25+/m1/s1.

What are the key properties of [4-[(4R,11aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-8-yl]-1,4-oxazepan-6-yl]carbamic acid?

[4-[(4R,11aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-8-yl]-1,4-oxazepan-6-yl]carbamic acid has a molecular weight of 512.61 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4R,11aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-8-yl]-1,4-oxazepan-6-yl]carbamic acid is sourced from PubChem (CID 175773791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).