(3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine

C17H22N2 — CID 800127

IUPAC(3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine
SMILESC[C@H]1CC[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1
InChIInChI=1S/C17H22N2/c1-12-7-9-17(2)16-14(8-10-19(17)11-12)13-5-3-4-6-15(13)18-16/h3-6,12,18H,7-11H2,1-2H3/t12-,17-/m0/s1
InChIKeyHBGSSXPVPKMKAU-SJCJKPOMSA-N
MW254.38 g/mol
LogP3.67
Rot. Bonds

About (3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine

(3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine (PubChem CID 800127) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is (3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine.

Molecular Properties

Compound Name(3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine
PubChem CID800127
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name(3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine
SMILESC[C@H]1CC[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1
InChIInChI=1S/C17H22N2/c1-12-7-9-17(2)16-14(8-10-19(17)11-12)13-5-3-4-6-15(13)18-16/h3-6,12,18H,7-11H2,1-2H3/t12-,17-/m0/s1
InChIKeyHBGSSXPVPKMKAU-SJCJKPOMSA-N
XLogP3.67
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine with MolForge

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Related Compounds

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(1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban
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(17E)-17-[(3,5-dimethoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one
CID 20703677
(NZ)-N-[(17E)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-ylidene]hydroxylamine
CID 20703671
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CID 10136352
[(1R,12bR)-12b-methyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl]-phenylmethanol
CID 70473466
2,5-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaene
CID 72722580
3-ethyl-3-methyl-2,4-dihydro-1H-cyclopenta[b]indole
CID 45098939
1-ethyl-12b-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carbaldehyde
CID 90688689
(2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one
CID 102440811

Frequently Asked Questions

What is the IUPAC name of (3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine?
The IUPAC name of (3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine (CID 800127) is (3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine.
What is the SMILES notation for (3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine?
The canonical SMILES for (3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine is C[C@H]1CC[C@@]2(C)c3[nH]c4ccccc4c3CCN2C1.
What is the InChIKey of (3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine?
The InChIKey is HBGSSXPVPKMKAU-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H22N2/c1-12-7-9-17(2)16-14(8-10-19(17)11-12)13-5-3-4-6-15(13)18-16/h3-6,12,18H,7-11H2,1-2H3/t12-,17-/m0/s1.
What are the key properties of (3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine?
(3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine has a molecular weight of 254.38 g/mol, XLogP of 3.67, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine is sourced from PubChem (CID 800127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).