[(3aR,7aR)-2-[(4-chloro-1-methylindazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

C17H22ClN3O2 — CID 137342820

IUPAC[(3aR,7aR)-2-[(4-chloro-1-methylindazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESCn1nc(CN2C[C@@H]3COCC[C@]3(CO)C2)c2c(Cl)cccc21
InChIInChI=1S/C17H22ClN3O2/c1-20-15-4-2-3-13(18)16(15)14(19-20)8-21-7-12-9-23-6-5-17(12,10-21)11-22/h2-4,12,22H,5-11H2,1H3/t12-,17-/m1/s1
InChIKeySWLFOWHJMAABRG-SJKOYZFVSA-N
MW335.84 g/mol
LogP2.06
Rot. Bonds3

About [(3aR,7aR)-2-[(4-chloro-1-methylindazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

[(3aR,7aR)-2-[(4-chloro-1-methylindazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (PubChem CID 137342820) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is [(3aR,7aR)-2-[(4-chloro-1-methylindazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.

Molecular Properties

Compound Name[(3aR,7aR)-2-[(4-chloro-1-methylindazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
PubChem CID137342820
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name[(3aR,7aR)-2-[(4-chloro-1-methylindazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESCn1nc(CN2C[C@@H]3COCC[C@]3(CO)C2)c2c(Cl)cccc21
InChIInChI=1S/C17H22ClN3O2/c1-20-15-4-2-3-13(18)16(15)14(19-20)8-21-7-12-9-23-6-5-17(12,10-21)11-22/h2-4,12,22H,5-11H2,1H3/t12-,17-/m1/s1
InChIKeySWLFOWHJMAABRG-SJKOYZFVSA-N
XLogP2.06
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-2-[(4-chloro-1-methylindazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The IUPAC name of [(3aR,7aR)-2-[(4-chloro-1-methylindazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (CID 137342820) is [(3aR,7aR)-2-[(4-chloro-1-methylindazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.
What is the SMILES notation for [(3aR,7aR)-2-[(4-chloro-1-methylindazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The canonical SMILES for [(3aR,7aR)-2-[(4-chloro-1-methylindazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is Cn1nc(CN2C[C@@H]3COCC[C@]3(CO)C2)c2c(Cl)cccc21.
What is the InChIKey of [(3aR,7aR)-2-[(4-chloro-1-methylindazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The InChIKey is SWLFOWHJMAABRG-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-20-15-4-2-3-13(18)16(15)14(19-20)8-21-7-12-9-23-6-5-17(12,10-21)11-22/h2-4,12,22H,5-11H2,1H3/t12-,17-/m1/s1.
What are the key properties of [(3aR,7aR)-2-[(4-chloro-1-methylindazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
[(3aR,7aR)-2-[(4-chloro-1-methylindazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol has a molecular weight of 335.84 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-2-[(4-chloro-1-methylindazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is sourced from PubChem (CID 137342820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).