(4aS,5R)-8-nitro-N-[(1S)-1-phenylethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide

C22H25N3O3 — CID 31850834

About (4aS,5R)-8-nitro-N-[(1S)-1-phenylethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide

(4aS,5R)-8-nitro-N-[(1S)-1-phenylethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (PubChem CID 31850834) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (4aS,5R)-8-nitro-N-[(1S)-1-phenylethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide.

Molecular Properties

• Compound Name: (4aS,5R)-8-nitro-N-[(1S)-1-phenylethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
• PubChem CID: 31850834
• Molecular Formula: C22H25N3O3
• Molecular Weight: 379.46 g/mol
• Exact Mass: 379.19
• IUPAC Name: (4aS,5R)-8-nitro-N-[(1S)-1-phenylethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
• SMILES: C[C@H](NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]12)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-15(16-7-3-2-4-8-16)23-22(26)19-14-17-13-18(25(27)28)10-11-20(17)24-12-6-5-9-21(19)24/h2-4,7-8,10-11,13,15,19,21H,5-6,9,12,14H2,1H3,(H,23,26)/t15-,19+,21-/m0/s1
• InChIKey: PBUSDTBIYYQWGU-DLVCFXQMSA-N
• XLogP: 4.00
• TPSA: 75.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.46
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-8-nitro-N-[(1S)-1-phenylethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?

The IUPAC name of (4aS,5R)-8-nitro-N-[(1S)-1-phenylethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (CID 31850834) is (4aS,5R)-8-nitro-N-[(1S)-1-phenylethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide.

What is the SMILES notation for (4aS,5R)-8-nitro-N-[(1S)-1-phenylethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?

The canonical SMILES for (4aS,5R)-8-nitro-N-[(1S)-1-phenylethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide is C[C@H](NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]12)c1ccccc1.

What is the InChIKey of (4aS,5R)-8-nitro-N-[(1S)-1-phenylethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?

The InChIKey is PBUSDTBIYYQWGU-DLVCFXQMSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15(16-7-3-2-4-8-16)23-22(26)19-14-17-13-18(25(27)28)10-11-20(17)24-12-6-5-9-21(19)24/h2-4,7-8,10-11,13,15,19,21H,5-6,9,12,14H2,1H3,(H,23,26)/t15-,19+,21-/m0/s1.

What are the key properties of (4aS,5R)-8-nitro-N-[(1S)-1-phenylethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?

(4aS,5R)-8-nitro-N-[(1S)-1-phenylethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5R)-8-nitro-N-[(1S)-1-phenylethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide is sourced from PubChem (CID 31850834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).