[(3aS,9bS)-2-[(3,5-dichloro-4-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

C18H18Cl2N2O2 — CID 72905936

IUPAC[(3aS,9bS)-2-[(3,5-dichloro-4-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESOC[C@]12COc3ccccc3[C@H]1CN(Cc1c(Cl)cncc1Cl)C2
InChIInChI=1S/C18H18Cl2N2O2/c19-15-5-21-6-16(20)13(15)7-22-8-14-12-3-1-2-4-17(12)24-11-18(14,9-22)10-23/h1-6,14,23H,7-11H2/t14-,18-/m1/s1
InChIKeyQWYWANZLJZBIJZ-RDTXWAMCSA-N
MW365.26 g/mol
LogP3.36
Rot. Bonds3

About [(3aS,9bS)-2-[(3,5-dichloro-4-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

[(3aS,9bS)-2-[(3,5-dichloro-4-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 72905936) has the molecular formula C18H18Cl2N2O2 and a molecular weight of 365.26 g/mol. Its IUPAC name is [(3aS,9bS)-2-[(3,5-dichloro-4-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,9bS)-2-[(3,5-dichloro-4-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
PubChem CID72905936
Molecular FormulaC18H18Cl2N2O2
Molecular Weight365.26 g/mol
Exact Mass364.07
IUPAC Name[(3aS,9bS)-2-[(3,5-dichloro-4-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESOC[C@]12COc3ccccc3[C@H]1CN(Cc1c(Cl)cncc1Cl)C2
InChIInChI=1S/C18H18Cl2N2O2/c19-15-5-21-6-16(20)13(15)7-22-8-14-12-3-1-2-4-17(12)24-11-18(14,9-22)10-23/h1-6,14,23H,7-11H2/t14-,18-/m1/s1
InChIKeyQWYWANZLJZBIJZ-RDTXWAMCSA-N
XLogP3.36
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,9bS)-2-[(3,5-dichloro-4-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol 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

[(3aS,9bS)-2-cyclohexyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72936985
[(3aS,9bS)-2-(1H-imidazol-5-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72878196
[(3aS,9bS)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72932199
[(3aS,9bS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72905415
(2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl)methanol
CID 131676554
[(3aS,9bS)-2-(1-ethylpiperidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72915023
1-[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one
CID 133135491
(3aR,9bR)-2-(1H-imidazol-5-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72924151
[7-methoxy-2-(2-phenoxyethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 156606822
1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 72910691
[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone
CID 133124753
(3aR,9bR)-2-[2-(4-chloropyrazol-1-yl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72933797

Frequently Asked Questions

What is the IUPAC name of [(3aS,9bS)-2-[(3,5-dichloro-4-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,9bS)-2-[(3,5-dichloro-4-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (CID 72905936) is [(3aS,9bS)-2-[(3,5-dichloro-4-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,9bS)-2-[(3,5-dichloro-4-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,9bS)-2-[(3,5-dichloro-4-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is OC[C@]12COc3ccccc3[C@H]1CN(Cc1c(Cl)cncc1Cl)C2.
What is the InChIKey of [(3aS,9bS)-2-[(3,5-dichloro-4-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is QWYWANZLJZBIJZ-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2/c19-15-5-21-6-16(20)13(15)7-22-8-14-12-3-1-2-4-17(12)24-11-18(14,9-22)10-23/h1-6,14,23H,7-11H2/t14-,18-/m1/s1.
What are the key properties of [(3aS,9bS)-2-[(3,5-dichloro-4-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,9bS)-2-[(3,5-dichloro-4-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 365.26 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9bS)-2-[(3,5-dichloro-4-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 72905936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).