(3S,4aS,5R)-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione

C23H23N3O3 — CID 124806445

IUPAC(3S,4aS,5R)-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESCN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CC[C@H](c4ccccc4)C[C@H]32)C1=O
InChIInChI=1S/C23H23N3O3/c1-25-21(28)23(20(27)24-22(25)29)14-17-9-5-6-10-18(17)26-12-11-16(13-19(23)26)15-7-3-2-4-8-15/h2-10,16,19H,11-14H2,1H3,(H,24,27,29)/t16-,19-,23+/m0/s1
InChIKeyAPUVCZANMBRGLQ-BTCOZLQPSA-N
MW389.45 g/mol
LogP2.69
Rot. Bonds1

About (3S,4aS,5R)-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione

(3S,4aS,5R)-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (PubChem CID 124806445) has the molecular formula C23H23N3O3 and a molecular weight of 389.45 g/mol. Its IUPAC name is (3S,4aS,5R)-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.

Molecular Properties

Compound Name(3S,4aS,5R)-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
PubChem CID124806445
Molecular FormulaC23H23N3O3
Molecular Weight389.45 g/mol
Exact Mass389.17
IUPAC Name(3S,4aS,5R)-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESCN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CC[C@H](c4ccccc4)C[C@H]32)C1=O
InChIInChI=1S/C23H23N3O3/c1-25-21(28)23(20(27)24-22(25)29)14-17-9-5-6-10-18(17)26-12-11-16(13-19(23)26)15-7-3-2-4-8-15/h2-10,16,19H,11-14H2,1H3,(H,24,27,29)/t16-,19-,23+/m0/s1
InChIKeyAPUVCZANMBRGLQ-BTCOZLQPSA-N
XLogP2.69
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4aS,5R)-10-fluoro-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 124811215
(2R,4S,4aS,5R)-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 124528225
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
1',3-dimethyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 4917206
(3S,4aR)-9-chloro-1',3,3'-triphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 124528236
(3S,4aR)-9-fluoro-1',3,3'-triphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 98442907
(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
(4'aR,5S)-1-tert-butyl-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 7642755
(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
(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
(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)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11921548

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,5R)-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The IUPAC name of (3S,4aS,5R)-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (CID 124806445) is (3S,4aS,5R)-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.
What is the SMILES notation for (3S,4aS,5R)-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The canonical SMILES for (3S,4aS,5R)-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is CN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CC[C@H](c4ccccc4)C[C@H]32)C1=O.
What is the InChIKey of (3S,4aS,5R)-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The InChIKey is APUVCZANMBRGLQ-BTCOZLQPSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-25-21(28)23(20(27)24-22(25)29)14-17-9-5-6-10-18(17)26-12-11-16(13-19(23)26)15-7-3-2-4-8-15/h2-10,16,19H,11-14H2,1H3,(H,24,27,29)/t16-,19-,23+/m0/s1.
What are the key properties of (3S,4aS,5R)-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
(3S,4aS,5R)-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione has a molecular weight of 389.45 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,5R)-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is sourced from PubChem (CID 124806445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).