(4aS,5R)-N-[2-(dimethylamino)ethyl]-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C23H34N6O4 — CID 93118801

About (4aS,5R)-N-[2-(dimethylamino)ethyl]-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5R)-N-[2-(dimethylamino)ethyl]-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93118801) has the molecular formula C23H34N6O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is (4aS,5R)-N-[2-(dimethylamino)ethyl]-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aS,5R)-N-[2-(dimethylamino)ethyl]-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 93118801
• Molecular Formula: C23H34N6O4
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.26
• IUPAC Name: (4aS,5R)-N-[2-(dimethylamino)ethyl]-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: CN(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(CC(=O)N3CCCC3)C[C@H]12
• InChI: InChI=1S/C23H34N6O4/c1-25(2)10-7-24-23(31)19-14-17-13-18(29(32)33)5-6-20(17)28-12-11-26(15-21(19)28)16-22(30)27-8-3-4-9-27/h5-6,13,19,21H,3-4,7-12,14-16H2,1-2H3,(H,24,31)/t19-,21-/m1/s1
• InChIKey: HYDOQUGESQZSCY-TZIWHRDSSA-N
• XLogP: 0.56
• TPSA: 102.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-N-[2-(dimethylamino)ethyl]-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The IUPAC name of (4aS,5R)-N-[2-(dimethylamino)ethyl]-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93118801) is (4aS,5R)-N-[2-(dimethylamino)ethyl]-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

What is the SMILES notation for (4aS,5R)-N-[2-(dimethylamino)ethyl]-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The canonical SMILES for (4aS,5R)-N-[2-(dimethylamino)ethyl]-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is CN(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(CC(=O)N3CCCC3)C[C@H]12.

What is the InChIKey of (4aS,5R)-N-[2-(dimethylamino)ethyl]-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The InChIKey is HYDOQUGESQZSCY-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H34N6O4/c1-25(2)10-7-24-23(31)19-14-17-13-18(29(32)33)5-6-20(17)28-12-11-26(15-21(19)28)16-22(30)27-8-3-4-9-27/h5-6,13,19,21H,3-4,7-12,14-16H2,1-2H3,(H,24,31)/t19-,21-/m1/s1.

What are the key properties of (4aS,5R)-N-[2-(dimethylamino)ethyl]-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

(4aS,5R)-N-[2-(dimethylamino)ethyl]-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5R)-N-[2-(dimethylamino)ethyl]-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93118801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).