(3aR,5S,7aS)-7a-methyl-5-[[(1S,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole

C30H40N2O — CID 143950557

IUPAC(3aR,5S,7aS)-7a-methyl-5-[[(1S,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole
SMILESC[C@]12CC[C@H](C[C@@H]3Cc4ccccc4[C@H]3Oc3cccc(N4CCCCC4)c3)C[C@H]1CNC2
InChIInChI=1S/C30H40N2O/c1-30-13-12-22(17-25(30)20-31-21-30)16-24-18-23-8-3-4-11-28(23)29(24)33-27-10-7-9-26(19-27)32-14-5-2-6-15-32/h3-4,7-11,19,22,24-25,29,31H,2,5-6,12-18,20-21H2,1H3/t22-,24-,25+,29+,30-/m1/s1
InChIKeyVEPWSYQFUOMMFE-KAGREDKXSA-N
MW444.66 g/mol
LogP6.39
Rot. Bonds5

About (3aR,5S,7aS)-7a-methyl-5-[[(1S,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole

(3aR,5S,7aS)-7a-methyl-5-[[(1S,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole (PubChem CID 143950557) has the molecular formula C30H40N2O and a molecular weight of 444.66 g/mol. Its IUPAC name is (3aR,5S,7aS)-7a-methyl-5-[[(1S,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole.

Molecular Properties

Compound Name(3aR,5S,7aS)-7a-methyl-5-[[(1S,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole
PubChem CID143950557
Molecular FormulaC30H40N2O
Molecular Weight444.66 g/mol
Exact Mass444.31
IUPAC Name(3aR,5S,7aS)-7a-methyl-5-[[(1S,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole
SMILESC[C@]12CC[C@H](C[C@@H]3Cc4ccccc4[C@H]3Oc3cccc(N4CCCCC4)c3)C[C@H]1CNC2
InChIInChI=1S/C30H40N2O/c1-30-13-12-22(17-25(30)20-31-21-30)16-24-18-23-8-3-4-11-28(23)29(24)33-27-10-7-9-26(19-27)32-14-5-2-6-15-32/h3-4,7-11,19,22,24-25,29,31H,2,5-6,12-18,20-21H2,1H3/t22-,24-,25+,29+,30-/m1/s1
InChIKeyVEPWSYQFUOMMFE-KAGREDKXSA-N
XLogP6.39
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,5S,7aS)-7a-methyl-5-[[(1S,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole with MolForge

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Launch Full Analysis

Related Compounds

[4-[[(1S,2R)-1-[4-(azepan-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]methyl]cyclohexyl]methanamine
CID 143950751
(1R,2R)-N,N-diethyl-1-(3-piperazin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-amine
CID 58394208
N-[3-[[2-[(3-pentan-2-ylcycloheptyl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide
CID 91487055
1-methyl-3-[3-[[2-[(4-propylcyclohexyl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]urea
CID 91375576
1-(3-methoxyphenyl)azepane
CID 57276431
N,N-dimethyl-1-[3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methanamine;methylcyclohexane
CID 143950720
1-(3-methoxyphenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride
CID 120897429
1-[3-(4,4-dimethylcyclohexyl)phenyl]pyrrolidine
CID 141117958
1-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolidine
CID 168513072
5-chloro-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 120900285
N-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1H-inden-2-amine
CID 60942193
1-(3-methoxyphenyl)-4-[(4-methylpyrrolidin-3-yl)methyl]piperazine
CID 63715014

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aS)-7a-methyl-5-[[(1S,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole?
The IUPAC name of (3aR,5S,7aS)-7a-methyl-5-[[(1S,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole (CID 143950557) is (3aR,5S,7aS)-7a-methyl-5-[[(1S,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole.
What is the SMILES notation for (3aR,5S,7aS)-7a-methyl-5-[[(1S,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole?
The canonical SMILES for (3aR,5S,7aS)-7a-methyl-5-[[(1S,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole is C[C@]12CC[C@H](C[C@@H]3Cc4ccccc4[C@H]3Oc3cccc(N4CCCCC4)c3)C[C@H]1CNC2.
What is the InChIKey of (3aR,5S,7aS)-7a-methyl-5-[[(1S,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole?
The InChIKey is VEPWSYQFUOMMFE-KAGREDKXSA-N. The full InChI is InChI=1S/C30H40N2O/c1-30-13-12-22(17-25(30)20-31-21-30)16-24-18-23-8-3-4-11-28(23)29(24)33-27-10-7-9-26(19-27)32-14-5-2-6-15-32/h3-4,7-11,19,22,24-25,29,31H,2,5-6,12-18,20-21H2,1H3/t22-,24-,25+,29+,30-/m1/s1.
What are the key properties of (3aR,5S,7aS)-7a-methyl-5-[[(1S,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole?
(3aR,5S,7aS)-7a-methyl-5-[[(1S,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole has a molecular weight of 444.66 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS)-7a-methyl-5-[[(1S,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole is sourced from PubChem (CID 143950557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).