2-[5-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-2-methoxyphenyl]sulfonyl-3,4-dihydro-1H-isoquinoline

C25H32N2O3S — CID 141351208

IUPAC2-[5-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-2-methoxyphenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(CN2CC3CCCCC3C2)cc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C25H32N2O3S/c1-30-24-11-10-19(15-26-16-21-7-4-5-8-22(21)17-26)14-25(24)31(28,29)27-13-12-20-6-2-3-9-23(20)18-27/h2-3,6,9-11,14,21-22H,4-5,7-8,12-13,15-18H2,1H3
InChIKeyAMRUYTLGUJZICD-UHFFFAOYSA-N
MW440.61 g/mol
LogP4.06
Rot. Bonds5

About 2-[5-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-2-methoxyphenyl]sulfonyl-3,4-dihydro-1H-isoquinoline

2-[5-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-2-methoxyphenyl]sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 141351208) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is 2-[5-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-2-methoxyphenyl]sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[5-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-2-methoxyphenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID141351208
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC Name2-[5-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-2-methoxyphenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(CN2CC3CCCCC3C2)cc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C25H32N2O3S/c1-30-24-11-10-19(15-26-16-21-7-4-5-8-22(21)17-26)14-25(24)31(28,29)27-13-12-20-6-2-3-9-23(20)18-27/h2-3,6,9-11,14,21-22H,4-5,7-8,12-13,15-18H2,1H3
InChIKeyAMRUYTLGUJZICD-UHFFFAOYSA-N
XLogP4.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-2-methoxyphenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[5-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-2-methoxyphenyl]sulfonyl-3,4-dihydro-1H-isoquinoline (CID 141351208) is 2-[5-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-2-methoxyphenyl]sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[5-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-2-methoxyphenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[5-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-2-methoxyphenyl]sulfonyl-3,4-dihydro-1H-isoquinoline is COc1ccc(CN2CC3CCCCC3C2)cc1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[5-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-2-methoxyphenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is AMRUYTLGUJZICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-30-24-11-10-19(15-26-16-21-7-4-5-8-22(21)17-26)14-25(24)31(28,29)27-13-12-20-6-2-3-9-23(20)18-27/h2-3,6,9-11,14,21-22H,4-5,7-8,12-13,15-18H2,1H3.
What are the key properties of 2-[5-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-2-methoxyphenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
2-[5-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-2-methoxyphenyl]sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 440.61 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-2-methoxyphenyl]sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 141351208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).