(3'aS,5S)-7'-nitro-1-(2-phenylethyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

C23H22N4O5 — CID 100869056

IUPAC(3'aS,5S)-7'-nitro-1-(2-phenylethyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESO=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@H]32)C(=O)N1CCc1ccccc1
InChIInChI=1S/C23H22N4O5/c28-20-23(21(29)26(22(30)24-20)12-10-15-5-2-1-3-6-15)14-16-13-17(27(31)32)8-9-18(16)25-11-4-7-19(23)25/h1-3,5-6,8-9,13,19H,4,7,10-12,14H2,(H,24,28,30)/t19-,23-/m0/s1
InChIKeyREDKVHYIYJYLFH-CVDCTZTESA-N
MW434.45 g/mol
LogP2.43
Rot. Bonds4

About (3'aS,5S)-7'-nitro-1-(2-phenylethyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

(3'aS,5S)-7'-nitro-1-(2-phenylethyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (PubChem CID 100869056) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is (3'aS,5S)-7'-nitro-1-(2-phenylethyl)spiro[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'aS,5S)-7'-nitro-1-(2-phenylethyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
PubChem CID100869056
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name(3'aS,5S)-7'-nitro-1-(2-phenylethyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESO=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@H]32)C(=O)N1CCc1ccccc1
InChIInChI=1S/C23H22N4O5/c28-20-23(21(29)26(22(30)24-20)12-10-15-5-2-1-3-6-15)14-16-13-17(27(31)32)8-9-18(16)25-11-4-7-19(23)25/h1-3,5-6,8-9,13,19H,4,7,10-12,14H2,(H,24,28,30)/t19-,23-/m0/s1
InChIKeyREDKVHYIYJYLFH-CVDCTZTESA-N
XLogP2.43
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

3'-methyl-8'-nitro-1-(2-phenylethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4894712
(4aR,5R)-1'-benzyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 40941103
(3'aR,5S)-7'-nitro-1-propylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 11894433
(4aR,5R)-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11895193
8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 5298254
(5S,6'aS)-1-butyl-3'-nitrospiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 7655408
(3'aR,5R)-1-methyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 11910972
(4aR,5S)-8-nitro-1'-prop-2-enylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11912701
(5S,6'aS)-3'-nitro-1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 100890441
(4aS,5S)-1'-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7305246
(4'aR,5S)-1-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 100887014
(4'aS,5R)-1-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 40941194

Frequently Asked Questions

What is the IUPAC name of (3'aS,5S)-7'-nitro-1-(2-phenylethyl)spiro[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'aS,5S)-7'-nitro-1-(2-phenylethyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (CID 100869056) is (3'aS,5S)-7'-nitro-1-(2-phenylethyl)spiro[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'aS,5S)-7'-nitro-1-(2-phenylethyl)spiro[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'aS,5S)-7'-nitro-1-(2-phenylethyl)spiro[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)N1CCc1ccccc1.
What is the InChIKey of (3'aS,5S)-7'-nitro-1-(2-phenylethyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is REDKVHYIYJYLFH-CVDCTZTESA-N. The full InChI is InChI=1S/C23H22N4O5/c28-20-23(21(29)26(22(30)24-20)12-10-15-5-2-1-3-6-15)14-16-13-17(27(31)32)8-9-18(16)25-11-4-7-19(23)25/h1-3,5-6,8-9,13,19H,4,7,10-12,14H2,(H,24,28,30)/t19-,23-/m0/s1.
What are the key properties of (3'aS,5S)-7'-nitro-1-(2-phenylethyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
(3'aS,5S)-7'-nitro-1-(2-phenylethyl)spiro[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 434.45 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,5S)-7'-nitro-1-(2-phenylethyl)spiro[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 100869056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).