(3aS,9bR)-2-benzyl-6-cyclopropyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole

C23H27N — CID 70664536

IUPAC(3aS,9bR)-2-benzyl-6-cyclopropyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
SMILESC[C@]12CCc3c(C4CC4)cccc3[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C23H27N/c1-23-13-12-20-19(18-10-11-18)8-5-9-21(20)22(23)15-24(16-23)14-17-6-3-2-4-7-17/h2-9,18,22H,10-16H2,1H3/t22-,23-/m1/s1
InChIKeyZNIUDMFICKGEBD-DHIUTWEWSA-N
MW317.48 g/mol
LogP5.12
Rot. Bonds3

About (3aS,9bR)-2-benzyl-6-cyclopropyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole

(3aS,9bR)-2-benzyl-6-cyclopropyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole (PubChem CID 70664536) has the molecular formula C23H27N and a molecular weight of 317.48 g/mol. Its IUPAC name is (3aS,9bR)-2-benzyl-6-cyclopropyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole.

Molecular Properties

Compound Name(3aS,9bR)-2-benzyl-6-cyclopropyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
PubChem CID70664536
Molecular FormulaC23H27N
Molecular Weight317.48 g/mol
Exact Mass317.21
IUPAC Name(3aS,9bR)-2-benzyl-6-cyclopropyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
SMILESC[C@]12CCc3c(C4CC4)cccc3[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C23H27N/c1-23-13-12-20-19(18-10-11-18)8-5-9-21(20)22(23)15-24(16-23)14-17-6-3-2-4-7-17/h2-9,18,22H,10-16H2,1H3/t22-,23-/m1/s1
InChIKeyZNIUDMFICKGEBD-DHIUTWEWSA-N
XLogP5.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,9bR)-2-benzyl-6-cyclopropyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole with MolForge

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Related Compounds

(3aS,9bS)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
CID 70665189
2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
CID 67136019
(3aR,9bR)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
CID 67136020
2-benzyl-6-(difluoromethyl)-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
CID 70664657
6-benzyl-4a-methyl-2,3,4,5,7,7a-hexahydropyrano[2,3-c]pyrrole
CID 69173638
(3aR,9bS)-2-benzyl-3a,6-dimethyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole
CID 163552779
(3aS,9bR)-2-benzyl-3,4,5,9b-tetrahydro-1H-benzo[g]isoindol-3a-amine
CID 125489448
(3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 125461885
[1-benzyl-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]methanol
CID 130151390
(3aS,9bS)-2-benzyl-3a-nitro-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
CID 125480900
10-benzyl-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene;hydrochloride
CID 69032798
methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate
CID 57227424

Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-2-benzyl-6-cyclopropyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The IUPAC name of (3aS,9bR)-2-benzyl-6-cyclopropyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole (CID 70664536) is (3aS,9bR)-2-benzyl-6-cyclopropyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole.
What is the SMILES notation for (3aS,9bR)-2-benzyl-6-cyclopropyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The canonical SMILES for (3aS,9bR)-2-benzyl-6-cyclopropyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole is C[C@]12CCc3c(C4CC4)cccc3[C@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (3aS,9bR)-2-benzyl-6-cyclopropyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The InChIKey is ZNIUDMFICKGEBD-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H27N/c1-23-13-12-20-19(18-10-11-18)8-5-9-21(20)22(23)15-24(16-23)14-17-6-3-2-4-7-17/h2-9,18,22H,10-16H2,1H3/t22-,23-/m1/s1.
What are the key properties of (3aS,9bR)-2-benzyl-6-cyclopropyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
(3aS,9bR)-2-benzyl-6-cyclopropyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole has a molecular weight of 317.48 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-2-benzyl-6-cyclopropyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole is sourced from PubChem (CID 70664536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).