(3R,4aR)-3-benzyl-9-chlorospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione

C25H26ClNO2 — CID 92525319

IUPAC(3R,4aR)-3-benzyl-9-chlorospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione
SMILESO=C1CCCC(=O)C12Cc1ccc(Cl)cc1N1CC[C@@H](Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C25H26ClNO2/c26-20-10-9-19-16-25(23(28)7-4-8-24(25)29)22-14-18(11-12-27(22)21(19)15-20)13-17-5-2-1-3-6-17/h1-3,5-6,9-10,15,18,22H,4,7-8,11-14,16H2/t18-,22+/m0/s1
InChIKeyPGQBPMVSBPQSQY-PGRDOPGGSA-N
MW407.94 g/mol
LogP5.03
Rot. Bonds2

About (3R,4aR)-3-benzyl-9-chlorospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione

(3R,4aR)-3-benzyl-9-chlorospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione (PubChem CID 92525319) has the molecular formula C25H26ClNO2 and a molecular weight of 407.94 g/mol. Its IUPAC name is (3R,4aR)-3-benzyl-9-chlorospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione.

Molecular Properties

Compound Name(3R,4aR)-3-benzyl-9-chlorospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione
PubChem CID92525319
Molecular FormulaC25H26ClNO2
Molecular Weight407.94 g/mol
Exact Mass407.17
IUPAC Name(3R,4aR)-3-benzyl-9-chlorospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione
SMILESO=C1CCCC(=O)C12Cc1ccc(Cl)cc1N1CC[C@@H](Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C25H26ClNO2/c26-20-10-9-19-16-25(23(28)7-4-8-24(25)29)22-14-18(11-12-27(22)21(19)15-20)13-17-5-2-1-3-6-17/h1-3,5-6,9-10,15,18,22H,4,7-8,11-14,16H2/t18-,22+/m0/s1
InChIKeyPGQBPMVSBPQSQY-PGRDOPGGSA-N
XLogP5.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.94
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4aR)-3-benzyl-9-chlorospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione with MolForge

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Related Compounds

3-benzyl-9-chloro-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 17037072
(3S,4aR,5S)-3-benzyl-9-chloro-2'-(4-chlorophenyl)-5'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 124528210
3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 17037064
spiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 11380195
(3R,4aS,5S)-3-benzyl-8-bromo-2'-(4-chlorophenyl)-5'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 124808452
(2S,11aS)-2-benzyl-9-chloro-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one
CID 162419429
3'-benzyl-9'-chloro-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4874602
(3R,4aS,5S)-3-benzyl-5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 124810689
ethyl 4-(3-benzyl-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl)benzoate
CID 17037151
8-chloro-2'-methylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-indole]
CID 122399624
1,4-dibenzylpiperidin-2-one
CID 57246894
(4-benzylpiperidin-1-yl)-(6-chloro-2-phenylquinolin-4-yl)methanone
CID 17250380

Frequently Asked Questions

What is the IUPAC name of (3R,4aR)-3-benzyl-9-chlorospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione?
The IUPAC name of (3R,4aR)-3-benzyl-9-chlorospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione (CID 92525319) is (3R,4aR)-3-benzyl-9-chlorospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione.
What is the SMILES notation for (3R,4aR)-3-benzyl-9-chlorospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione?
The canonical SMILES for (3R,4aR)-3-benzyl-9-chlorospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione is O=C1CCCC(=O)C12Cc1ccc(Cl)cc1N1CC[C@@H](Cc3ccccc3)C[C@@H]12.
What is the InChIKey of (3R,4aR)-3-benzyl-9-chlorospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione?
The InChIKey is PGQBPMVSBPQSQY-PGRDOPGGSA-N. The full InChI is InChI=1S/C25H26ClNO2/c26-20-10-9-19-16-25(23(28)7-4-8-24(25)29)22-14-18(11-12-27(22)21(19)15-20)13-17-5-2-1-3-6-17/h1-3,5-6,9-10,15,18,22H,4,7-8,11-14,16H2/t18-,22+/m0/s1.
What are the key properties of (3R,4aR)-3-benzyl-9-chlorospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione?
(3R,4aR)-3-benzyl-9-chlorospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione has a molecular weight of 407.94 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR)-3-benzyl-9-chlorospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione is sourced from PubChem (CID 92525319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).