N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)ethanamine

C24H32N2O3S — CID 10502671

IUPACN-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)ethanamine
SMILESCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CN(S(C)(=O)=O)C2
InChIInChI=1S/C24H32N2O3S/c1-25(15-20-6-4-8-23-22(20)7-5-9-24(23)29-2)13-12-18-10-11-19-16-26(30(3,27)28)17-21(19)14-18/h5,7,9-11,14,20H,4,6,8,12-13,15-17H2,1-3H3/t20-/m0/s1
InChIKeyXEKPFTUMZGJWTH-FQEVSTJZSA-N
MW428.60 g/mol
LogP3.56
Rot. Bonds7

About N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)ethanamine

N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)ethanamine (PubChem CID 10502671) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)ethanamine
PubChem CID10502671
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC NameN-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)ethanamine
SMILESCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CN(S(C)(=O)=O)C2
InChIInChI=1S/C24H32N2O3S/c1-25(15-20-6-4-8-23-22(20)7-5-9-24(23)29-2)13-12-18-10-11-19-16-26(30(3,27)28)17-21(19)14-18/h5,7,9-11,14,20H,4,6,8,12-13,15-17H2,1-3H3/t20-/m0/s1
InChIKeyXEKPFTUMZGJWTH-FQEVSTJZSA-N
XLogP3.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)ethanamine?
The IUPAC name of N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)ethanamine (CID 10502671) is N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)ethanamine.
What is the SMILES notation for N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)ethanamine?
The canonical SMILES for N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)ethanamine is COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CN(S(C)(=O)=O)C2.
What is the InChIKey of N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)ethanamine?
The InChIKey is XEKPFTUMZGJWTH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-25(15-20-6-4-8-23-22(20)7-5-9-24(23)29-2)13-12-18-10-11-19-16-26(30(3,27)28)17-21(19)14-18/h5,7,9-11,14,20H,4,6,8,12-13,15-17H2,1-3H3/t20-/m0/s1.
What are the key properties of N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)ethanamine?
N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)ethanamine has a molecular weight of 428.60 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-(2-methylsulfonyl-1,3-dihydroisoindol-5-yl)ethanamine is sourced from PubChem (CID 10502671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).