(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

C27H25ClN4O3 — CID 29035096

IUPAC(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
SMILESCc1ccc2nc3c(cc2c1)C[C@@]1(C(=O)NC(=O)N(Cc2ccccc2Cl)C1=O)[C@H]1CCCCN31
InChIInChI=1S/C27H25ClN4O3/c1-16-9-10-21-18(12-16)13-19-14-27(22-8-4-5-11-31(22)23(19)29-21)24(33)30-26(35)32(25(27)34)15-17-6-2-3-7-20(17)28/h2-3,6-7,9-10,12-13,22H,4-5,8,11,14-15H2,1H3,(H,30,33,35)/t22-,27+/m1/s1
InChIKeyUISUEXUTUQMPTB-AMGIVPHBSA-N
MW488.98 g/mol
LogP4.38
Rot. Bonds2

About (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

(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 (PubChem CID 29035096) has the molecular formula C27H25ClN4O3 and a molecular weight of 488.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID29035096
Molecular FormulaC27H25ClN4O3
Molecular Weight488.98 g/mol
Exact Mass488.16
IUPAC Name(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
SMILESCc1ccc2nc3c(cc2c1)C[C@@]1(C(=O)NC(=O)N(Cc2ccccc2Cl)C1=O)[C@H]1CCCCN31
InChIInChI=1S/C27H25ClN4O3/c1-16-9-10-21-18(12-16)13-19-14-27(22-8-4-5-11-31(22)23(19)29-21)24(33)30-26(35)32(25(27)34)15-17-6-2-3-7-20(17)28/h2-3,6-7,9-10,12-13,22H,4-5,8,11,14-15H2,1H3,(H,30,33,35)/t22-,27+/m1/s1
InChIKeyUISUEXUTUQMPTB-AMGIVPHBSA-N
XLogP4.38
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(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)-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
(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
(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
(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
(4aS,5S)-5-(4-chlorobenzoyl)-1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5-carbonitrile
CID 8834702
1-[(2-chlorophenyl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 115946288
(5S,6'R)-1-[(2-chlorophenyl)methyl]-7'-ethyl-6'-methylspiro[1,3-diazinane-5,5'-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene]-2,2',4,6-tetrone
CID 92527759
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-[(2-chlorophenyl)methyl]-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83277512

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2nc3c(cc2c1)C[C@@]1(C(=O)NC(=O)N(Cc2ccccc2Cl)C1=O)[C@H]1CCCCN31.
What is the InChIKey of (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?
The InChIKey is UISUEXUTUQMPTB-AMGIVPHBSA-N. The full InChI is InChI=1S/C27H25ClN4O3/c1-16-9-10-21-18(12-16)13-19-14-27(22-8-4-5-11-31(22)23(19)29-21)24(33)30-26(35)32(25(27)34)15-17-6-2-3-7-20(17)28/h2-3,6-7,9-10,12-13,22H,4-5,8,11,14-15H2,1H3,(H,30,33,35)/t22-,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.98 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 29035096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).