(8R,9aR)-5'-bromospiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];(8S,9aS)-5'-methylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];methane

C34H47BrN2O2 — CID 158378765

IUPAC(8R,9aR)-5'-bromospiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];(8S,9aS)-5'-methylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];methane
SMILESBrc1ccc2c(c1)C[C@]1(CCN3CCCC[C@@H]3C1)O2.C.Cc1ccc2c(c1)C[C@@]1(CCN3CCCC[C@H]3C1)O2
InChIInChI=1S/C17H23NO.C16H20BrNO.CH4/c1-13-5-6-16-14(10-13)11-17(19-16)7-9-18-8-3-2-4-15(18)12-17;17-13-4-5-15-12(9-13)10-16(19-15)6-8-18-7-2-1-3-14(18)11-16;/h5-6,10,15H,2-4,7-9,11-12H2,1H3;4-5,9,14H,1-3,6-8,10-11H2;1H4/t15-,17+;14-,16+;/m01./s1
InChIKeyGVNKERVCHGCDCR-SMJNZLOZSA-N
MW595.67 g/mol
LogP7.72
Rot. Bonds

About (8R,9aR)-5'-bromospiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];(8S,9aS)-5'-methylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];methane

(8R,9aR)-5'-bromospiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];(8S,9aS)-5'-methylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];methane (PubChem CID 158378765) has the molecular formula C34H47BrN2O2 and a molecular weight of 595.67 g/mol. Its IUPAC name is (8R,9aR)-5'-bromospiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];(8S,9aS)-5'-methylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];methane.

Molecular Properties

Compound Name(8R,9aR)-5'-bromospiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];(8S,9aS)-5'-methylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];methane
PubChem CID158378765
Molecular FormulaC34H47BrN2O2
Molecular Weight595.67 g/mol
Exact Mass594.28
IUPAC Name(8R,9aR)-5'-bromospiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];(8S,9aS)-5'-methylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];methane
SMILESBrc1ccc2c(c1)C[C@]1(CCN3CCCC[C@@H]3C1)O2.C.Cc1ccc2c(c1)C[C@@]1(CCN3CCCC[C@H]3C1)O2
InChIInChI=1S/C17H23NO.C16H20BrNO.CH4/c1-13-5-6-16-14(10-13)11-17(19-16)7-9-18-8-3-2-4-15(18)12-17;17-13-4-5-15-12(9-13)10-16(19-15)6-8-18-7-2-1-3-14(18)11-16;/h5-6,10,15H,2-4,7-9,11-12H2,1H3;4-5,9,14H,1-3,6-8,10-11H2;1H4/t15-,17+;14-,16+;/m01./s1
InChIKeyGVNKERVCHGCDCR-SMJNZLOZSA-N
XLogP7.72
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8R,9aR)-5'-bromospiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];(8S,9aS)-5'-methylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];methane with MolForge

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Related Compounds

5-bromo-1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine];1'-cyclobutyl-5-(4-methylpiperazin-1-yl)spiro[3H-1-benzofuran-2,4'-piperidine];1-methylpiperazine
CID 160619246
1'-cyclohexylspiro[3H-1-benzofuran-2,4'-piperidine]
CID 58035370
1-(1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine]-5-yl)-N,N-dimethylmethanamine
CID 66821868
2-bromo-6,7,8,10,11,12,13,13a,14,15-decahydropyrido[1,2-e][1,5]benzoxazecine
CID 91019852
1'-cyclopropyl-N,6-dimethylspiro[3,4-dihydrochromene-2,3'-pyrrolidine]-4-amine
CID 114712574
ethane;1'-(2-fluoroethyl)-5-methylspiro[3H-1-benzofuran-2,4'-piperidine]
CID 145338251
5-methylspiro[3H-1-benzofuran-2,4'-piperidine]
CID 59833648
1'-cyclohexyl-N-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-7-carboxamide
CID 122619555
4-(3-propylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran]-5'-yl)benzonitrile
CID 91000131
(4S)-6-bromo-1'-cyclopropylspiro[3,4-dihydrochromene-2,3'-pyrrolidine]-4-ol
CID 104951108
(4S)-1'-cyclopropyl-6-methylspiro[3,4-dihydrochromene-2,3'-pyrrolidine]-4-amine
CID 104946423
6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]
CID 10560055

Frequently Asked Questions

What is the IUPAC name of (8R,9aR)-5'-bromospiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];(8S,9aS)-5'-methylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];methane?
The IUPAC name of (8R,9aR)-5'-bromospiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];(8S,9aS)-5'-methylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];methane (CID 158378765) is (8R,9aR)-5'-bromospiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];(8S,9aS)-5'-methylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];methane.
What is the SMILES notation for (8R,9aR)-5'-bromospiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];(8S,9aS)-5'-methylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];methane?
The canonical SMILES for (8R,9aR)-5'-bromospiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];(8S,9aS)-5'-methylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];methane is Brc1ccc2c(c1)C[C@]1(CCN3CCCC[C@@H]3C1)O2.C.Cc1ccc2c(c1)C[C@@]1(CCN3CCCC[C@H]3C1)O2.
What is the InChIKey of (8R,9aR)-5'-bromospiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];(8S,9aS)-5'-methylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];methane?
The InChIKey is GVNKERVCHGCDCR-SMJNZLOZSA-N. The full InChI is InChI=1S/C17H23NO.C16H20BrNO.CH4/c1-13-5-6-16-14(10-13)11-17(19-16)7-9-18-8-3-2-4-15(18)12-17;17-13-4-5-15-12(9-13)10-16(19-15)6-8-18-7-2-1-3-14(18)11-16;/h5-6,10,15H,2-4,7-9,11-12H2,1H3;4-5,9,14H,1-3,6-8,10-11H2;1H4/t15-,17+;14-,16+;/m01./s1.
What are the key properties of (8R,9aR)-5'-bromospiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];(8S,9aS)-5'-methylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];methane?
(8R,9aR)-5'-bromospiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];(8S,9aS)-5'-methylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];methane has a molecular weight of 595.67 g/mol, XLogP of 7.72, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9aR)-5'-bromospiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];(8S,9aS)-5'-methylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];methane is sourced from PubChem (CID 158378765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).