(3aS,7aS)-5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,7,7a-hexahydroisoindole

C14H23ClN2 — CID 6543895

IUPAC(3aS,7aS)-5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,7,7a-hexahydroisoindole
SMILESClC1=CC[C@@H]2CN(CCN3CCCC3)C[C@H]2C1
InChIInChI=1S/C14H23ClN2/c15-14-4-3-12-10-17(11-13(12)9-14)8-7-16-5-1-2-6-16/h4,12-13H,1-3,5-11H2/t12-,13-/m1/s1
InChIKeyQLOKZGCVMSPXQI-CHWSQXEVSA-N
MW254.80 g/mol
LogP2.55
Rot. Bonds3

About (3aS,7aS)-5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,7,7a-hexahydroisoindole

(3aS,7aS)-5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 6543895) has the molecular formula C14H23ClN2 and a molecular weight of 254.80 g/mol. Its IUPAC name is (3aS,7aS)-5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name(3aS,7aS)-5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID6543895
Molecular FormulaC14H23ClN2
Molecular Weight254.80 g/mol
Exact Mass254.15
IUPAC Name(3aS,7aS)-5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,7,7a-hexahydroisoindole
SMILESClC1=CC[C@@H]2CN(CCN3CCCC3)C[C@H]2C1
InChIInChI=1S/C14H23ClN2/c15-14-4-3-12-10-17(11-13(12)9-14)8-7-16-5-1-2-6-16/h4,12-13H,1-3,5-11H2/t12-,13-/m1/s1
InChIKeyQLOKZGCVMSPXQI-CHWSQXEVSA-N
XLogP2.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.80
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of (3aS,7aS)-5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,7,7a-hexahydroisoindole (CID 6543895) is (3aS,7aS)-5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for (3aS,7aS)-5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for (3aS,7aS)-5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,7,7a-hexahydroisoindole is ClC1=CC[C@@H]2CN(CCN3CCCC3)C[C@H]2C1.
What is the InChIKey of (3aS,7aS)-5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is QLOKZGCVMSPXQI-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H23ClN2/c15-14-4-3-12-10-17(11-13(12)9-14)8-7-16-5-1-2-6-16/h4,12-13H,1-3,5-11H2/t12-,13-/m1/s1.
What are the key properties of (3aS,7aS)-5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,7,7a-hexahydroisoindole?
(3aS,7aS)-5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 254.80 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 6543895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).