(3aR,9bR)-6-chloro-7-methoxy-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole

C13H16ClNO2 — CID 25231018

IUPAC(3aR,9bR)-6-chloro-7-methoxy-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
SMILESCOc1ccc2c(c1Cl)CO[C@@]1(C)CNC[C@@H]21
InChIInChI=1S/C13H16ClNO2/c1-13-7-15-5-10(13)8-3-4-11(16-2)12(14)9(8)6-17-13/h3-4,10,15H,5-7H2,1-2H3/t10-,13-/m0/s1
InChIKeyMFPLNJXDVUIVEM-GWCFXTLKSA-N
MW253.73 g/mol
LogP2.32
Rot. Bonds1

About (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole

(3aR,9bR)-6-chloro-7-methoxy-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole (PubChem CID 25231018) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,9bR)-6-chloro-7-methoxy-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
PubChem CID25231018
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(3aR,9bR)-6-chloro-7-methoxy-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
SMILESCOc1ccc2c(c1Cl)CO[C@@]1(C)CNC[C@@H]21
InChIInChI=1S/C13H16ClNO2/c1-13-7-15-5-10(13)8-3-4-11(16-2)12(14)9(8)6-17-13/h3-4,10,15H,5-7H2,1-2H3/t10-,13-/m0/s1
InChIKeyMFPLNJXDVUIVEM-GWCFXTLKSA-N
XLogP2.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole with MolForge

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

Launch Full Analysis

Related Compounds

(3aR,9bR)-6-chloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
CID 25231012
(3aS,9bS)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 70664756
(3aR,9bR)-6,9-dichloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
CID 59448531
6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole;hydrochloride
CID 87467744
(3aR)-N,3a-dimethyl-N-propan-2-yl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrol-6-amine
CID 143778869
(9bR)-6-chloro-9-ethenyl-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
CID 143778895
(3aR,9bR)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene
CID 160711595
3-(2,3-dichloro-4-methoxyphenyl)-2,2-dimethyloxirane
CID 116864108
(4S)-4-(3,4-dimethoxyphenyl)-3,3-dimethylpyrrolidine
CID 129407376
(4R)-4-(2-methoxyphenyl)-3,3-dimethylpyrrolidine
CID 129411572
4-chloro-5-methoxy-2,3-dihydro-1H-inden-1-amine
CID 55272709
(3S)-5-chloro-6-methoxy-3-methyl-3,4-dihydroisoquinoline
CID 125474199

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
The IUPAC name of (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole (CID 25231018) is (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole.
What is the SMILES notation for (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
The canonical SMILES for (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole is COc1ccc2c(c1Cl)CO[C@@]1(C)CNC[C@@H]21.
What is the InChIKey of (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
The InChIKey is MFPLNJXDVUIVEM-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-13-7-15-5-10(13)8-3-4-11(16-2)12(14)9(8)6-17-13/h3-4,10,15H,5-7H2,1-2H3/t10-,13-/m0/s1.
What are the key properties of (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
(3aR,9bR)-6-chloro-7-methoxy-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole has a molecular weight of 253.73 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole is sourced from PubChem (CID 25231018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).