(3'aR)-6'-chloro-1,3-dipropylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

C21H26ClN3O3 — CID 7555164

IUPAC(3'aR)-6'-chloro-1,3-dipropylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESCCCN1C(=O)N(CCC)C(=O)C2(Cc3c(Cl)cccc3N3CCC[C@@H]32)C1=O
InChIInChI=1S/C21H26ClN3O3/c1-3-10-24-18(26)21(19(27)25(11-4-2)20(24)28)13-14-15(22)7-5-8-16(14)23-12-6-9-17(21)23/h5,7-8,17H,3-4,6,9-13H2,1-2H3/t17-/m1/s1
InChIKeyVOPFKIRGXGKNSL-QGZVFWFLSA-N
MW403.91 g/mol
LogP3.46
Rot. Bonds4

About (3'aR)-6'-chloro-1,3-dipropylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

(3'aR)-6'-chloro-1,3-dipropylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (PubChem CID 7555164) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is (3'aR)-6'-chloro-1,3-dipropylspiro[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)-6'-chloro-1,3-dipropylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
PubChem CID7555164
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name(3'aR)-6'-chloro-1,3-dipropylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESCCCN1C(=O)N(CCC)C(=O)C2(Cc3c(Cl)cccc3N3CCC[C@@H]32)C1=O
InChIInChI=1S/C21H26ClN3O3/c1-3-10-24-18(26)21(19(27)25(11-4-2)20(24)28)13-14-15(22)7-5-8-16(14)23-12-6-9-17(21)23/h5,7-8,17H,3-4,6,9-13H2,1-2H3/t17-/m1/s1
InChIKeyVOPFKIRGXGKNSL-QGZVFWFLSA-N
XLogP3.46
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3'aR)-6'-chloro-1,3-dipropylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione with MolForge

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Related Compounds

7'-chloro-3'-ethyl-1,3-dipropylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4870487
1-tert-butyl-6'-chlorospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 4912529
(4aR)-7-chloro-1',3,3'-triethylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11907854
7'-chloro-3'-methyl-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4973572
7'-chloro-3'-methyl-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 4970610
6'-chloro-7'-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 4909642
(3'aS)-6'-chloro-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-carbaldehyde
CID 7641355
(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)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11921548
(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
7'-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione;dihydrochloride
CID 44666286

Frequently Asked Questions

What is the IUPAC name of (3'aR)-6'-chloro-1,3-dipropylspiro[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)-6'-chloro-1,3-dipropylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (CID 7555164) is (3'aR)-6'-chloro-1,3-dipropylspiro[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)-6'-chloro-1,3-dipropylspiro[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)-6'-chloro-1,3-dipropylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione is CCCN1C(=O)N(CCC)C(=O)C2(Cc3c(Cl)cccc3N3CCC[C@@H]32)C1=O.
What is the InChIKey of (3'aR)-6'-chloro-1,3-dipropylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is VOPFKIRGXGKNSL-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-3-10-24-18(26)21(19(27)25(11-4-2)20(24)28)13-14-15(22)7-5-8-16(14)23-12-6-9-17(21)23/h5,7-8,17H,3-4,6,9-13H2,1-2H3/t17-/m1/s1.
What are the key properties of (3'aR)-6'-chloro-1,3-dipropylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
(3'aR)-6'-chloro-1,3-dipropylspiro[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 403.91 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR)-6'-chloro-1,3-dipropylspiro[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 7555164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).