(3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C21H29N3O2 — CID 163306018

IUPAC(3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@]1(O)CCC[C@H]2CN(Cc3cc(OC)ccc3-n3cccn3)C[C@H]21
InChIInChI=1S/C21H29N3O2/c1-3-21(25)9-4-6-16-13-23(15-19(16)21)14-17-12-18(26-2)7-8-20(17)24-11-5-10-22-24/h5,7-8,10-12,16,19,25H,3-4,6,9,13-15H2,1-2H3/t16-,19+,21-/m0/s1
InChIKeyBLTIOVCRDWXOJE-SCWSEQNSSA-N
MW355.48 g/mol
LogP3.25
Rot. Bonds5

About (3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 163306018) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID163306018
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name(3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@]1(O)CCC[C@H]2CN(Cc3cc(OC)ccc3-n3cccn3)C[C@H]21
InChIInChI=1S/C21H29N3O2/c1-3-21(25)9-4-6-16-13-23(15-19(16)21)14-17-12-18(26-2)7-8-20(17)24-11-5-10-22-24/h5,7-8,10-12,16,19,25H,3-4,6,9,13-15H2,1-2H3/t16-,19+,21-/m0/s1
InChIKeyBLTIOVCRDWXOJE-SCWSEQNSSA-N
XLogP3.25
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 163306018) is (3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is CC[C@]1(O)CCC[C@H]2CN(Cc3cc(OC)ccc3-n3cccn3)C[C@H]21.
What is the InChIKey of (3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is BLTIOVCRDWXOJE-SCWSEQNSSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-3-21(25)9-4-6-16-13-23(15-19(16)21)14-17-12-18(26-2)7-8-20(17)24-11-5-10-22-24/h5,7-8,10-12,16,19,25H,3-4,6,9,13-15H2,1-2H3/t16-,19+,21-/m0/s1.
What are the key properties of (3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 355.48 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 163306018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).