2-[(3aR,4S,9bS)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl]-1,3-thiazole

C14H15N3S — CID 70879073

IUPAC2-[(3aR,4S,9bS)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl]-1,3-thiazole
SMILESc1ccc2c(c1)N[C@H](c1nccs1)[C@@H]1CCN[C@H]21
InChIInChI=1S/C14H15N3S/c1-2-4-11-9(3-1)12-10(5-6-15-12)13(17-11)14-16-7-8-18-14/h1-4,7-8,10,12-13,15,17H,5-6H2/t10-,12-,13+/m1/s1
InChIKeyCZQAVTJMOQIRNM-RTXFEEFZSA-N
MW257.36 g/mol
LogP2.96
Rot. Bonds1

About 2-[(3aR,4S,9bS)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl]-1,3-thiazole

2-[(3aR,4S,9bS)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl]-1,3-thiazole (PubChem CID 70879073) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-[(3aR,4S,9bS)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(3aR,4S,9bS)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl]-1,3-thiazole
PubChem CID70879073
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name2-[(3aR,4S,9bS)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl]-1,3-thiazole
SMILESc1ccc2c(c1)N[C@H](c1nccs1)[C@@H]1CCN[C@H]21
InChIInChI=1S/C14H15N3S/c1-2-4-11-9(3-1)12-10(5-6-15-12)13(17-11)14-16-7-8-18-14/h1-4,7-8,10,12-13,15,17H,5-6H2/t10-,12-,13+/m1/s1
InChIKeyCZQAVTJMOQIRNM-RTXFEEFZSA-N
XLogP2.96
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3aR,4S,9bS)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl]-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4S,9bS)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl]-1,3-thiazole?
The IUPAC name of 2-[(3aR,4S,9bS)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl]-1,3-thiazole (CID 70879073) is 2-[(3aR,4S,9bS)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl]-1,3-thiazole.
What is the SMILES notation for 2-[(3aR,4S,9bS)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl]-1,3-thiazole?
The canonical SMILES for 2-[(3aR,4S,9bS)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl]-1,3-thiazole is c1ccc2c(c1)N[C@H](c1nccs1)[C@@H]1CCN[C@H]21.
What is the InChIKey of 2-[(3aR,4S,9bS)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl]-1,3-thiazole?
The InChIKey is CZQAVTJMOQIRNM-RTXFEEFZSA-N. The full InChI is InChI=1S/C14H15N3S/c1-2-4-11-9(3-1)12-10(5-6-15-12)13(17-11)14-16-7-8-18-14/h1-4,7-8,10,12-13,15,17H,5-6H2/t10-,12-,13+/m1/s1.
What are the key properties of 2-[(3aR,4S,9bS)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl]-1,3-thiazole?
2-[(3aR,4S,9bS)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl]-1,3-thiazole has a molecular weight of 257.36 g/mol, XLogP of 2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4S,9bS)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl]-1,3-thiazole is sourced from PubChem (CID 70879073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).