(4aR,5R)-1'-cyclohexyl-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione

C26H30N4O3 — CID 99885029

IUPAC(4aR,5R)-1'-cyclohexyl-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESCc1ccc2nc3c(cc2c1)C[C@]1(C(=O)NC(=O)N(C2CCCCC2)C1=O)[C@H]1CCCCN31
InChIInChI=1S/C26H30N4O3/c1-16-10-11-20-17(13-16)14-18-15-26(21-9-5-6-12-29(21)22(18)27-20)23(31)28-25(33)30(24(26)32)19-7-3-2-4-8-19/h10-11,13-14,19,21H,2-9,12,15H2,1H3,(H,28,31,33)/t21-,26-/m1/s1
InChIKeyHNRZMLRLNGETIV-QFQXNSOFSA-N
MW446.55 g/mol
LogP3.86
Rot. Bonds1

About (4aR,5R)-1'-cyclohexyl-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione

(4aR,5R)-1'-cyclohexyl-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (PubChem CID 99885029) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is (4aR,5R)-1'-cyclohexyl-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.

Molecular Properties

Compound Name(4aR,5R)-1'-cyclohexyl-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
PubChem CID99885029
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name(4aR,5R)-1'-cyclohexyl-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESCc1ccc2nc3c(cc2c1)C[C@]1(C(=O)NC(=O)N(C2CCCCC2)C1=O)[C@H]1CCCCN31
InChIInChI=1S/C26H30N4O3/c1-16-10-11-20-17(13-16)14-18-15-26(21-9-5-6-12-29(21)22(18)27-20)23(31)28-25(33)30(24(26)32)19-7-3-2-4-8-19/h10-11,13-14,19,21H,2-9,12,15H2,1H3,(H,28,31,33)/t21-,26-/m1/s1
InChIKeyHNRZMLRLNGETIV-QFQXNSOFSA-N
XLogP3.86
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aR,5R)-1'-cyclohexyl-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione with MolForge

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Related Compounds

(4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7554991
(4aR,5R)-9-methyl-1'-propylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11913612
(4aS,5S)-9-methyl-1'-[(4-methylphenyl)methyl]spiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 99885019
(4aR,5S)-1'-[(2-chlorophenyl)methyl]-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 29035096
(4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizin-12-ium-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7554990
(3'aR,5R)-1-cyclohexyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 7647221
(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
(5R,8'R)-1,17'-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone
CID 7660392
1'-cyclohexyl-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 4890600
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
(7'S)-spiro[1,3-diazinane-5,8'-5-oxa-2,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12,14,16-pentaene]-2,4,6-trione
CID 27532137
(5S,6'aS)-1-tert-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 7328158

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-1'-cyclohexyl-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The IUPAC name of (4aR,5R)-1'-cyclohexyl-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (CID 99885029) is (4aR,5R)-1'-cyclohexyl-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.
What is the SMILES notation for (4aR,5R)-1'-cyclohexyl-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The canonical SMILES for (4aR,5R)-1'-cyclohexyl-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is Cc1ccc2nc3c(cc2c1)C[C@]1(C(=O)NC(=O)N(C2CCCCC2)C1=O)[C@H]1CCCCN31.
What is the InChIKey of (4aR,5R)-1'-cyclohexyl-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The InChIKey is HNRZMLRLNGETIV-QFQXNSOFSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-16-10-11-20-17(13-16)14-18-15-26(21-9-5-6-12-29(21)22(18)27-20)23(31)28-25(33)30(24(26)32)19-7-3-2-4-8-19/h10-11,13-14,19,21H,2-9,12,15H2,1H3,(H,28,31,33)/t21-,26-/m1/s1.
What are the key properties of (4aR,5R)-1'-cyclohexyl-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
(4aR,5R)-1'-cyclohexyl-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione has a molecular weight of 446.55 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R)-1'-cyclohexyl-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is sourced from PubChem (CID 99885029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).