(3aR,7aS)-2-methyl-7a-naphthalen-2-yl-3,3a,4,5,6,7-hexahydro-1H-isoindole

C19H23N — CID 53391517

IUPAC(3aR,7aS)-2-methyl-7a-naphthalen-2-yl-3,3a,4,5,6,7-hexahydro-1H-isoindole
SMILESCN1C[C@@H]2CCCC[C@]2(c2ccc3ccccc3c2)C1
InChIInChI=1S/C19H23N/c1-20-13-18-8-4-5-11-19(18,14-20)17-10-9-15-6-2-3-7-16(15)12-17/h2-3,6-7,9-10,12,18H,4-5,8,11,13-14H2,1H3/t18-,19+/m0/s1
InChIKeyBIDMNSYJUSJTRE-RBUKOAKNSA-N
MW265.40 g/mol
LogP4.21
Rot. Bonds1

About (3aR,7aS)-2-methyl-7a-naphthalen-2-yl-3,3a,4,5,6,7-hexahydro-1H-isoindole

(3aR,7aS)-2-methyl-7a-naphthalen-2-yl-3,3a,4,5,6,7-hexahydro-1H-isoindole (PubChem CID 53391517) has the molecular formula C19H23N and a molecular weight of 265.40 g/mol. Its IUPAC name is (3aR,7aS)-2-methyl-7a-naphthalen-2-yl-3,3a,4,5,6,7-hexahydro-1H-isoindole.

Molecular Properties

Compound Name(3aR,7aS)-2-methyl-7a-naphthalen-2-yl-3,3a,4,5,6,7-hexahydro-1H-isoindole
PubChem CID53391517
Molecular FormulaC19H23N
Molecular Weight265.40 g/mol
Exact Mass265.18
IUPAC Name(3aR,7aS)-2-methyl-7a-naphthalen-2-yl-3,3a,4,5,6,7-hexahydro-1H-isoindole
SMILESCN1C[C@@H]2CCCC[C@]2(c2ccc3ccccc3c2)C1
InChIInChI=1S/C19H23N/c1-20-13-18-8-4-5-11-19(18,14-20)17-10-9-15-6-2-3-7-16(15)12-17/h2-3,6-7,9-10,12,18H,4-5,8,11,13-14H2,1H3/t18-,19+/m0/s1
InChIKeyBIDMNSYJUSJTRE-RBUKOAKNSA-N
XLogP4.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-methyl-7a-naphthalen-2-yl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The IUPAC name of (3aR,7aS)-2-methyl-7a-naphthalen-2-yl-3,3a,4,5,6,7-hexahydro-1H-isoindole (CID 53391517) is (3aR,7aS)-2-methyl-7a-naphthalen-2-yl-3,3a,4,5,6,7-hexahydro-1H-isoindole.
What is the SMILES notation for (3aR,7aS)-2-methyl-7a-naphthalen-2-yl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The canonical SMILES for (3aR,7aS)-2-methyl-7a-naphthalen-2-yl-3,3a,4,5,6,7-hexahydro-1H-isoindole is CN1C[C@@H]2CCCC[C@]2(c2ccc3ccccc3c2)C1.
What is the InChIKey of (3aR,7aS)-2-methyl-7a-naphthalen-2-yl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The InChIKey is BIDMNSYJUSJTRE-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H23N/c1-20-13-18-8-4-5-11-19(18,14-20)17-10-9-15-6-2-3-7-16(15)12-17/h2-3,6-7,9-10,12,18H,4-5,8,11,13-14H2,1H3/t18-,19+/m0/s1.
What are the key properties of (3aR,7aS)-2-methyl-7a-naphthalen-2-yl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
(3aR,7aS)-2-methyl-7a-naphthalen-2-yl-3,3a,4,5,6,7-hexahydro-1H-isoindole has a molecular weight of 265.40 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-methyl-7a-naphthalen-2-yl-3,3a,4,5,6,7-hexahydro-1H-isoindole is sourced from PubChem (CID 53391517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).