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

C26H27N5O7 — CID 100866913

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

(4'aR,5S)-3'-(1,3-benzodioxol-5-ylmethyl)-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 100866913) has the molecular formula C26H27N5O7 and a molecular weight of 521.53 g/mol. Its IUPAC name is (4'aR,5S)-3'-(1,3-benzodioxol-5-ylmethyl)-8'-nitro-1-propylspiro[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,5S)-3'-(1,3-benzodioxol-5-ylmethyl)-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• PubChem CID: 100866913
• Molecular Formula: C26H27N5O7
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.19
• IUPAC Name: (4'aR,5S)-3'-(1,3-benzodioxol-5-ylmethyl)-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• SMILES: CCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O
• InChI: InChI=1S/C26H27N5O7/c1-2-7-30-24(33)26(23(32)27-25(30)34)12-17-11-18(31(35)36)4-5-19(17)29-9-8-28(14-22(26)29)13-16-3-6-20-21(10-16)38-15-37-20/h3-6,10-11,22H,2,7-9,12-15H2,1H3,(H,27,32,34)/t22-,26-/m0/s1
• InChIKey: WSSCMLVSLGSICQ-NVQXNPDNSA-N
• XLogP: 2.05
• TPSA: 134.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	2.05
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,5S)-3'-(1,3-benzodioxol-5-ylmethyl)-8'-nitro-1-propylspiro[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,5S)-3'-(1,3-benzodioxol-5-ylmethyl)-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 100866913) is (4'aR,5S)-3'-(1,3-benzodioxol-5-ylmethyl)-8'-nitro-1-propylspiro[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,5S)-3'-(1,3-benzodioxol-5-ylmethyl)-8'-nitro-1-propylspiro[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,5S)-3'-(1,3-benzodioxol-5-ylmethyl)-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is CCCN1C(=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,5S)-3'-(1,3-benzodioxol-5-ylmethyl)-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The InChIKey is WSSCMLVSLGSICQ-NVQXNPDNSA-N. The full InChI is InChI=1S/C26H27N5O7/c1-2-7-30-24(33)26(23(32)27-25(30)34)12-17-11-18(31(35)36)4-5-19(17)29-9-8-28(14-22(26)29)13-16-3-6-20-21(10-16)38-15-37-20/h3-6,10-11,22H,2,7-9,12-15H2,1H3,(H,27,32,34)/t22-,26-/m0/s1.

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

(4'aR,5S)-3'-(1,3-benzodioxol-5-ylmethyl)-8'-nitro-1-propylspiro[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 521.53 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4'aR,5S)-3'-(1,3-benzodioxol-5-ylmethyl)-8'-nitro-1-propylspiro[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 100866913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).