(2R,4R,4aS)-9-chloro-2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione

C22H28ClNO2 — CID 92525322

IUPAC(2R,4R,4aS)-9-chloro-2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione
SMILESC[C@@H]1C[C@@H](C)[C@@H]2N(C1)c1cc(Cl)ccc1CC21C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C22H28ClNO2/c1-13-7-14(2)20-22(18(25)10-21(3,4)11-19(22)26)9-15-5-6-16(23)8-17(15)24(20)12-13/h5-6,8,13-14,20H,7,9-12H2,1-4H3/t13-,14-,20+/m1/s1
InChIKeyUCSIADQIPSFJSN-JZKQVHKSSA-N
MW373.92 g/mol
LogP4.69
Rot. Bonds

About (2R,4R,4aS)-9-chloro-2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione

(2R,4R,4aS)-9-chloro-2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione (PubChem CID 92525322) has the molecular formula C22H28ClNO2 and a molecular weight of 373.92 g/mol. Its IUPAC name is (2R,4R,4aS)-9-chloro-2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione.

Molecular Properties

Compound Name(2R,4R,4aS)-9-chloro-2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione
PubChem CID92525322
Molecular FormulaC22H28ClNO2
Molecular Weight373.92 g/mol
Exact Mass373.18
IUPAC Name(2R,4R,4aS)-9-chloro-2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione
SMILESC[C@@H]1C[C@@H](C)[C@@H]2N(C1)c1cc(Cl)ccc1CC21C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C22H28ClNO2/c1-13-7-14(2)20-22(18(25)10-21(3,4)11-19(22)26)9-15-5-6-16(23)8-17(15)24(20)12-13/h5-6,8,13-14,20H,7,9-12H2,1-4H3/t13-,14-,20+/m1/s1
InChIKeyUCSIADQIPSFJSN-JZKQVHKSSA-N
XLogP4.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.92
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(2R,4R,4aS)-1',2,3',4-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 92525220
[4-chloro-2-(2,3,5-trimethylpiperidin-1-yl)phenyl]methanamine
CID 114592123
6-chloro-3,3-dimethyl-2,4-dihydronaphthalen-1-one
CID 84621207
(2R,4S,4aS,5R)-10-fluoro-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 124528227
5',5'-dimethyl-3-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,2'-cyclohexane]-1',3'-dione
CID 4874080
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
(2R,4S,4aR,5S)-10-fluoro-2,4-dimethyl-1'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 93153168
(3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 7678233
(3R,4aR)-3-benzyl-9-chlorospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione
CID 92525319
(2S,4R,4aR)-10-fluoro-2,4-dimethyl-8-pyridin-3-ylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 58847162
(4aS,5S)-9-chloro-2'-(4-chlorophenyl)-3-(4-methoxyphenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 93153159
(4aS,5S)-9-chloro-3-(4-methoxyphenyl)-5'-methyl-2'-(4-methylphenyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 93153153

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aS)-9-chloro-2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione?
The IUPAC name of (2R,4R,4aS)-9-chloro-2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione (CID 92525322) is (2R,4R,4aS)-9-chloro-2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione.
What is the SMILES notation for (2R,4R,4aS)-9-chloro-2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione?
The canonical SMILES for (2R,4R,4aS)-9-chloro-2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione is C[C@@H]1C[C@@H](C)[C@@H]2N(C1)c1cc(Cl)ccc1CC21C(=O)CC(C)(C)CC1=O.
What is the InChIKey of (2R,4R,4aS)-9-chloro-2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione?
The InChIKey is UCSIADQIPSFJSN-JZKQVHKSSA-N. The full InChI is InChI=1S/C22H28ClNO2/c1-13-7-14(2)20-22(18(25)10-21(3,4)11-19(22)26)9-15-5-6-16(23)8-17(15)24(20)12-13/h5-6,8,13-14,20H,7,9-12H2,1-4H3/t13-,14-,20+/m1/s1.
What are the key properties of (2R,4R,4aS)-9-chloro-2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione?
(2R,4R,4aS)-9-chloro-2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione has a molecular weight of 373.92 g/mol, XLogP of 4.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aS)-9-chloro-2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione is sourced from PubChem (CID 92525322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).