6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-[1-(oxan-2-yl)pyrazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid

C27H30Cl2N6O5 — CID 170426560

About 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-[1-(oxan-2-yl)pyrazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid

6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-[1-(oxan-2-yl)pyrazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid (PubChem CID 170426560) has the molecular formula C27H30Cl2N6O5 and a molecular weight of 589.48 g/mol. Its IUPAC name is 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-[1-(oxan-2-yl)pyrazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-[1-(oxan-2-yl)pyrazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid
• PubChem CID: 170426560
• Molecular Formula: C27H30Cl2N6O5
• Molecular Weight: 589.48 g/mol
• Exact Mass: 588.17
• IUPAC Name: 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-[1-(oxan-2-yl)pyrazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N(CC#N)c1cc(Cl)c(Cl)c2c1c(-c1cnn(C3CCCCO3)c1)c1n2CCN(C(=O)O)C1
• InChI: InChI=1S/C27H30Cl2N6O5/c1-27(2,3)40-26(38)34(8-7-30)18-12-17(28)23(29)24-22(18)21(19-15-32(25(36)37)9-10-33(19)24)16-13-31-35(14-16)20-6-4-5-11-39-20/h12-14,20H,4-6,8-11,15H2,1-3H3,(H,36,37)
• InChIKey: FFCPLEJBEJLTFC-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 125.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.48
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-[1-(oxan-2-yl)pyrazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid?

The IUPAC name of 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-[1-(oxan-2-yl)pyrazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid (CID 170426560) is 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-[1-(oxan-2-yl)pyrazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid.

What is the SMILES notation for 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-[1-(oxan-2-yl)pyrazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid?

The canonical SMILES for 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-[1-(oxan-2-yl)pyrazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid is CC(C)(C)OC(=O)N(CC#N)c1cc(Cl)c(Cl)c2c1c(-c1cnn(C3CCCCO3)c1)c1n2CCN(C(=O)O)C1.

What is the InChIKey of 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-[1-(oxan-2-yl)pyrazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid?

The InChIKey is FFCPLEJBEJLTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N6O5/c1-27(2,3)40-26(38)34(8-7-30)18-12-17(28)23(29)24-22(18)21(19-15-32(25(36)37)9-10-33(19)24)16-13-31-35(14-16)20-6-4-5-11-39-20/h12-14,20H,4-6,8-11,15H2,1-3H3,(H,36,37).

What are the key properties of 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-[1-(oxan-2-yl)pyrazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid?

6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-[1-(oxan-2-yl)pyrazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid has a molecular weight of 589.48 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dichloro-9-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-[1-(oxan-2-yl)pyrazol-4-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid is sourced from PubChem (CID 170426560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).