(9aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylidene-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline

C20H26N2 — CID 143746267

IUPAC(9aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylidene-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline
SMILESC=C1c2cccc3c2[C@H](CCC3)CN1C1CN2CCC1CC2
InChIInChI=1S/C20H26N2/c1-14-18-7-3-5-16-4-2-6-17(20(16)18)12-22(14)19-13-21-10-8-15(19)9-11-21/h3,5,7,15,17,19H,1-2,4,6,8-13H2/t17-,19?/m1/s1
InChIKeyNBGMMNKNVOGCGQ-DUSLRRAJSA-N
MW294.44 g/mol
LogP3.49
Rot. Bonds1

About (9aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylidene-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline

(9aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylidene-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline (PubChem CID 143746267) has the molecular formula C20H26N2 and a molecular weight of 294.44 g/mol. Its IUPAC name is (9aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylidene-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline.

Molecular Properties

Compound Name(9aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylidene-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline
PubChem CID143746267
Molecular FormulaC20H26N2
Molecular Weight294.44 g/mol
Exact Mass294.21
IUPAC Name(9aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylidene-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline
SMILESC=C1c2cccc3c2[C@H](CCC3)CN1C1CN2CCC1CC2
InChIInChI=1S/C20H26N2/c1-14-18-7-3-5-16-4-2-6-17(20(16)18)12-22(14)19-13-21-10-8-15(19)9-11-21/h3,5,7,15,17,19H,1-2,4,6,8-13H2/t17-,19?/m1/s1
InChIKeyNBGMMNKNVOGCGQ-DUSLRRAJSA-N
XLogP3.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (9aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylidene-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline with MolForge

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Related Compounds

trans-2-Methyl-7-phenyl-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline
CID 10468793
1,2,3,4-Tetrahydronaphthalene-1,4-piperidine
CID 15212684
Taclamine
CID 76968506
7-Phenyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinoline
CID 13203000
cis-2-Ethyl-7-phenyl-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline
CID 13457895
2-Azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13-triene
CID 15212685
(7R,11bS)-7-Phenyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinoline
CID 44281826
(7S,11bS)-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 44282119
Taclamine Hydrochloride
CID 76968505
cis-7-Phenyl-2-propyl-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline
CID 13457903
(1S)-2-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,1,1-trifluorobutan-2-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline
CID 164612833
3-Azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene
CID 36667

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylidene-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline?
The IUPAC name of (9aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylidene-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline (CID 143746267) is (9aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylidene-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline.
What is the SMILES notation for (9aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylidene-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline?
The canonical SMILES for (9aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylidene-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline is C=C1c2cccc3c2[C@H](CCC3)CN1C1CN2CCC1CC2.
What is the InChIKey of (9aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylidene-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline?
The InChIKey is NBGMMNKNVOGCGQ-DUSLRRAJSA-N. The full InChI is InChI=1S/C20H26N2/c1-14-18-7-3-5-16-4-2-6-17(20(16)18)12-22(14)19-13-21-10-8-15(19)9-11-21/h3,5,7,15,17,19H,1-2,4,6,8-13H2/t17-,19?/m1/s1.
What are the key properties of (9aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylidene-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline?
(9aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylidene-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline has a molecular weight of 294.44 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylidene-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline is sourced from PubChem (CID 143746267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).