ethyl 4-(8-nitro-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl)piperazine-1-carboxylate

C24H29N7O5 — CID 42803565

About ethyl 4-(8-nitro-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl)piperazine-1-carboxylate

ethyl 4-(8-nitro-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl)piperazine-1-carboxylate (PubChem CID 42803565) has the molecular formula C24H29N7O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is ethyl 4-(8-nitro-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(8-nitro-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl)piperazine-1-carboxylate
• PubChem CID: 42803565
• Molecular Formula: C24H29N7O5
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.22
• IUPAC Name: ethyl 4-(8-nitro-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl)piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ncccn4)CC23)CC1
• InChI: InChI=1S/C24H29N7O5/c1-2-36-24(33)28-10-8-27(9-11-28)22(32)19-15-17-14-18(31(34)35)4-5-20(17)30-13-12-29(16-21(19)30)23-25-6-3-7-26-23/h3-7,14,19,21H,2,8-13,15-16H2,1H3
• InChIKey: OCJFPNPCOJDPNU-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 125.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 ethyl 4-(8-nitro-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl)piperazine-1-carboxylate?

The IUPAC name of ethyl 4-(8-nitro-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl)piperazine-1-carboxylate (CID 42803565) is ethyl 4-(8-nitro-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl)piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-(8-nitro-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl)piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-(8-nitro-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ncccn4)CC23)CC1.

What is the InChIKey of ethyl 4-(8-nitro-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl)piperazine-1-carboxylate?

The InChIKey is OCJFPNPCOJDPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O5/c1-2-36-24(33)28-10-8-27(9-11-28)22(32)19-15-17-14-18(31(34)35)4-5-20(17)30-13-12-29(16-21(19)30)23-25-6-3-7-26-23/h3-7,14,19,21H,2,8-13,15-16H2,1H3.

What are the key properties of ethyl 4-(8-nitro-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl)piperazine-1-carboxylate?

ethyl 4-(8-nitro-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl)piperazine-1-carboxylate has a molecular weight of 495.54 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(8-nitro-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 42803565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).