(3aS,6aR)-2-methyl-3a-naphthalen-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

C18H21N — CID 53391618

IUPAC(3aS,6aR)-2-methyl-3a-naphthalen-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCN1C[C@@H]2CCC[C@]2(c2ccc3ccccc3c2)C1
InChIInChI=1S/C18H21N/c1-19-12-17-7-4-10-18(17,13-19)16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,17H,4,7,10,12-13H2,1H3/t17-,18+/m0/s1
InChIKeyQSOVYEIFTQKDEW-ZWKOTPCHSA-N
MW251.37 g/mol
LogP3.82
Rot. Bonds1

About (3aS,6aR)-2-methyl-3a-naphthalen-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

(3aS,6aR)-2-methyl-3a-naphthalen-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 53391618) has the molecular formula C18H21N and a molecular weight of 251.37 g/mol. Its IUPAC name is (3aS,6aR)-2-methyl-3a-naphthalen-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-2-methyl-3a-naphthalen-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID53391618
Molecular FormulaC18H21N
Molecular Weight251.37 g/mol
Exact Mass251.17
IUPAC Name(3aS,6aR)-2-methyl-3a-naphthalen-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCN1C[C@@H]2CCC[C@]2(c2ccc3ccccc3c2)C1
InChIInChI=1S/C18H21N/c1-19-12-17-7-4-10-18(17,13-19)16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,17H,4,7,10,12-13H2,1H3/t17-,18+/m0/s1
InChIKeyQSOVYEIFTQKDEW-ZWKOTPCHSA-N
XLogP3.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-methyl-3a-naphthalen-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aR)-2-methyl-3a-naphthalen-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 53391618) is (3aS,6aR)-2-methyl-3a-naphthalen-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aR)-2-methyl-3a-naphthalen-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aR)-2-methyl-3a-naphthalen-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is CN1C[C@@H]2CCC[C@]2(c2ccc3ccccc3c2)C1.
What is the InChIKey of (3aS,6aR)-2-methyl-3a-naphthalen-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is QSOVYEIFTQKDEW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H21N/c1-19-12-17-7-4-10-18(17,13-19)16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,17H,4,7,10,12-13H2,1H3/t17-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-methyl-3a-naphthalen-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aS,6aR)-2-methyl-3a-naphthalen-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 251.37 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-methyl-3a-naphthalen-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 53391618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).