(4'aR,5R)-3'-(1,3-benzodioxol-5-ylmethyl)-1-butyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C27H29N5O7 — CID 100887239

About (4'aR,5R)-3'-(1,3-benzodioxol-5-ylmethyl)-1-butyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

(4'aR,5R)-3'-(1,3-benzodioxol-5-ylmethyl)-1-butyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 100887239) has the molecular formula C27H29N5O7 and a molecular weight of 535.56 g/mol. Its IUPAC name is (4'aR,5R)-3'-(1,3-benzodioxol-5-ylmethyl)-1-butyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

• Compound Name: (4'aR,5R)-3'-(1,3-benzodioxol-5-ylmethyl)-1-butyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• PubChem CID: 100887239
• Molecular Formula: C27H29N5O7
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.21
• IUPAC Name: (4'aR,5R)-3'-(1,3-benzodioxol-5-ylmethyl)-1-butyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• SMILES: CCCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O
• InChI: InChI=1S/C27H29N5O7/c1-2-3-8-31-25(34)27(24(33)28-26(31)35)13-18-12-19(32(36)37)5-6-20(18)30-10-9-29(15-23(27)30)14-17-4-7-21-22(11-17)39-16-38-21/h4-7,11-12,23H,2-3,8-10,13-16H2,1H3,(H,28,33,35)/t23-,27+/m0/s1
• InChIKey: NWQUHMBQFHWOCB-WNCULLNHSA-N
• XLogP: 2.44
• TPSA: 134.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (4'aR,5R)-3'-(1,3-benzodioxol-5-ylmethyl)-1-butyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The IUPAC name of (4'aR,5R)-3'-(1,3-benzodioxol-5-ylmethyl)-1-butyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 100887239) is (4'aR,5R)-3'-(1,3-benzodioxol-5-ylmethyl)-1-butyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

What is the SMILES notation for (4'aR,5R)-3'-(1,3-benzodioxol-5-ylmethyl)-1-butyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The canonical SMILES for (4'aR,5R)-3'-(1,3-benzodioxol-5-ylmethyl)-1-butyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is CCCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O.

What is the InChIKey of (4'aR,5R)-3'-(1,3-benzodioxol-5-ylmethyl)-1-butyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The InChIKey is NWQUHMBQFHWOCB-WNCULLNHSA-N. The full InChI is InChI=1S/C27H29N5O7/c1-2-3-8-31-25(34)27(24(33)28-26(31)35)13-18-12-19(32(36)37)5-6-20(18)30-10-9-29(15-23(27)30)14-17-4-7-21-22(11-17)39-16-38-21/h4-7,11-12,23H,2-3,8-10,13-16H2,1H3,(H,28,33,35)/t23-,27+/m0/s1.

What are the key properties of (4'aR,5R)-3'-(1,3-benzodioxol-5-ylmethyl)-1-butyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

(4'aR,5R)-3'-(1,3-benzodioxol-5-ylmethyl)-1-butyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 535.56 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4'aR,5R)-3'-(1,3-benzodioxol-5-ylmethyl)-1-butyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 100887239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).