(4aR,5S)-8-nitro-3-[2-oxo-2-(propan-2-ylamino)ethyl]-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C21H31N5O4 — CID 93123213

About (4aR,5S)-8-nitro-3-[2-oxo-2-(propan-2-ylamino)ethyl]-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5S)-8-nitro-3-[2-oxo-2-(propan-2-ylamino)ethyl]-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93123213) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is (4aR,5S)-8-nitro-3-[2-oxo-2-(propan-2-ylamino)ethyl]-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aR,5S)-8-nitro-3-[2-oxo-2-(propan-2-ylamino)ethyl]-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 93123213
• Molecular Formula: C21H31N5O4
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.24
• IUPAC Name: (4aR,5S)-8-nitro-3-[2-oxo-2-(propan-2-ylamino)ethyl]-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: CC(C)NC(=O)CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC(C)C)[C@@H]2C1
• InChI: InChI=1S/C21H31N5O4/c1-13(2)22-20(27)12-24-7-8-25-18-6-5-16(26(29)30)9-15(18)10-17(19(25)11-24)21(28)23-14(3)4/h5-6,9,13-14,17,19H,7-8,10-12H2,1-4H3,(H,22,27)(H,23,28)/t17-,19-/m0/s1
• InChIKey: XNXIIORTNVDXJI-HKUYNNGSSA-N
• XLogP: 1.31
• TPSA: 107.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (4aR,5S)-8-nitro-3-[2-oxo-2-(propan-2-ylamino)ethyl]-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The IUPAC name of (4aR,5S)-8-nitro-3-[2-oxo-2-(propan-2-ylamino)ethyl]-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93123213) is (4aR,5S)-8-nitro-3-[2-oxo-2-(propan-2-ylamino)ethyl]-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

What is the SMILES notation for (4aR,5S)-8-nitro-3-[2-oxo-2-(propan-2-ylamino)ethyl]-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The canonical SMILES for (4aR,5S)-8-nitro-3-[2-oxo-2-(propan-2-ylamino)ethyl]-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is CC(C)NC(=O)CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC(C)C)[C@@H]2C1.

What is the InChIKey of (4aR,5S)-8-nitro-3-[2-oxo-2-(propan-2-ylamino)ethyl]-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The InChIKey is XNXIIORTNVDXJI-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-13(2)22-20(27)12-24-7-8-25-18-6-5-16(26(29)30)9-15(18)10-17(19(25)11-24)21(28)23-14(3)4/h5-6,9,13-14,17,19H,7-8,10-12H2,1-4H3,(H,22,27)(H,23,28)/t17-,19-/m0/s1.

What are the key properties of (4aR,5S)-8-nitro-3-[2-oxo-2-(propan-2-ylamino)ethyl]-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

(4aR,5S)-8-nitro-3-[2-oxo-2-(propan-2-ylamino)ethyl]-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S)-8-nitro-3-[2-oxo-2-(propan-2-ylamino)ethyl]-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93123213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).