(3'aR,5R)-1-cyclohexyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

C21H24N4O5 — CID 7647221

About (3'aR,5R)-1-cyclohexyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

(3'aR,5R)-1-cyclohexyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (PubChem CID 7647221) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is (3'aR,5R)-1-cyclohexyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

• Compound Name: (3'aR,5R)-1-cyclohexyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
• PubChem CID: 7647221
• Molecular Formula: C21H24N4O5
• Molecular Weight: 412.45 g/mol
• Exact Mass: 412.17
• IUPAC Name: (3'aR,5R)-1-cyclohexyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
• SMILES: O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@@H]32)C(=O)N1C1CCCCC1
• InChI: InChI=1S/C21H24N4O5/c26-18-21(19(27)24(20(28)22-18)14-5-2-1-3-6-14)12-13-11-15(25(29)30)8-9-16(13)23-10-4-7-17(21)23/h8-9,11,14,17H,1-7,10,12H2,(H,22,26,28)/t17-,21-/m1/s1
• InChIKey: AFNXLSQGTMEUTP-DYESRHJHSA-N
• XLogP: 2.52
• TPSA: 112.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.45
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (3'aR,5R)-1-cyclohexyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?

The IUPAC name of (3'aR,5R)-1-cyclohexyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (CID 7647221) is (3'aR,5R)-1-cyclohexyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione.

What is the SMILES notation for (3'aR,5R)-1-cyclohexyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?

The canonical SMILES for (3'aR,5R)-1-cyclohexyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione is O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@@H]32)C(=O)N1C1CCCCC1.

What is the InChIKey of (3'aR,5R)-1-cyclohexyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?

The InChIKey is AFNXLSQGTMEUTP-DYESRHJHSA-N. The full InChI is InChI=1S/C21H24N4O5/c26-18-21(19(27)24(20(28)22-18)14-5-2-1-3-6-14)12-13-11-15(25(29)30)8-9-16(13)23-10-4-7-17(21)23/h8-9,11,14,17H,1-7,10,12H2,(H,22,26,28)/t17-,21-/m1/s1.

What are the key properties of (3'aR,5R)-1-cyclohexyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?

(3'aR,5R)-1-cyclohexyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 412.45 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'aR,5R)-1-cyclohexyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 7647221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).