(4aR,5R)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione

C20H25N3O4 — CID 11921548

IUPAC(4aR,5R)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESCOCCCN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCCC[C@@H]32)C1=O
InChIInChI=1S/C20H25N3O4/c1-27-12-6-11-23-18(25)20(17(24)21-19(23)26)13-14-7-2-3-8-15(14)22-10-5-4-9-16(20)22/h2-3,7-8,16H,4-6,9-13H2,1H3,(H,21,24,26)/t16-,20-/m1/s1
InChIKeyVVLNFFQYNWAUKJ-OXQOHEQNSA-N
MW371.44 g/mol
LogP1.70
Rot. Bonds4

About (4aR,5R)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione

(4aR,5R)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (PubChem CID 11921548) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (4aR,5R)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.

Molecular Properties

Compound Name(4aR,5R)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
PubChem CID11921548
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(4aR,5R)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESCOCCCN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCCC[C@@H]32)C1=O
InChIInChI=1S/C20H25N3O4/c1-27-12-6-11-23-18(25)20(17(24)21-19(23)26)13-14-7-2-3-8-15(14)22-10-5-4-9-16(20)22/h2-3,7-8,16H,4-6,9-13H2,1H3,(H,21,24,26)/t16-,20-/m1/s1
InChIKeyVVLNFFQYNWAUKJ-OXQOHEQNSA-N
XLogP1.70
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aR,5R)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione with MolForge

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Related Compounds

(3'aS,5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 100884924
(4'aR,5S)-1-(2-methoxyethyl)-3'-(4-methoxyphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 100867232
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 17037322
(3'aR)-spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 2037810
(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
(4'aR,5R)-1-butyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 2041133
(3'aR,5S)-1-(4-fluorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 7678416
(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
3'-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4870242
(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
(5S,6'aS)-1-cyclopropyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione
CID 41026669

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The IUPAC name of (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) is (4aR,5R)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.
What is the SMILES notation for (4aR,5R)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The canonical SMILES for (4aR,5R)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is COCCCN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCCC[C@@H]32)C1=O.
What is the InChIKey of (4aR,5R)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The InChIKey is VVLNFFQYNWAUKJ-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-27-12-6-11-23-18(25)20(17(24)21-19(23)26)13-14-7-2-3-8-15(14)22-10-5-4-9-16(20)22/h2-3,7-8,16H,4-6,9-13H2,1H3,(H,21,24,26)/t16-,20-/m1/s1.
What are the key properties of (4aR,5R)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
(4aR,5R)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione has a molecular weight of 371.44 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is sourced from PubChem (CID 11921548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).