[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(2-aminoethoxy)-4-methylphenyl]methanone;dihydrochloride

C21H35Cl2N3O3 — CID 172912642

IUPAC[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(2-aminoethoxy)-4-methylphenyl]methanone;dihydrochloride
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3ccc(C)c(OCCN)c3)C[C@H]2C[C@H]1N(C)C.Cl.Cl
InChIInChI=1S/C21H33N3O3.2ClH/c1-14-5-6-15(10-19(14)27-8-7-22)21(25)24-12-16-9-18(23(2)3)20(26-4)11-17(16)13-24;;/h5-6,10,16-18,20H,7-9,11-13,22H2,1-4H3;2*1H/t16-,17+,18-,20-;;/m1../s1
InChIKeyJCWLPHHQABMSIR-DJLCDRMGSA-N
MW448.44 g/mol
LogP2.60
Rot. Bonds6

About [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(2-aminoethoxy)-4-methylphenyl]methanone;dihydrochloride

[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(2-aminoethoxy)-4-methylphenyl]methanone;dihydrochloride (PubChem CID 172912642) has the molecular formula C21H35Cl2N3O3 and a molecular weight of 448.44 g/mol. Its IUPAC name is [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(2-aminoethoxy)-4-methylphenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(2-aminoethoxy)-4-methylphenyl]methanone;dihydrochloride
PubChem CID172912642
Molecular FormulaC21H35Cl2N3O3
Molecular Weight448.44 g/mol
Exact Mass447.21
IUPAC Name[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(2-aminoethoxy)-4-methylphenyl]methanone;dihydrochloride
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3ccc(C)c(OCCN)c3)C[C@H]2C[C@H]1N(C)C.Cl.Cl
InChIInChI=1S/C21H33N3O3.2ClH/c1-14-5-6-15(10-19(14)27-8-7-22)21(25)24-12-16-9-18(23(2)3)20(26-4)11-17(16)13-24;;/h5-6,10,16-18,20H,7-9,11-13,22H2,1-4H3;2*1H/t16-,17+,18-,20-;;/m1../s1
InChIKeyJCWLPHHQABMSIR-DJLCDRMGSA-N
XLogP2.60
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(2-aminoethoxy)-4-methylphenyl]methanone;dihydrochloride with MolForge

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Related Compounds

[3-(3-aminopropoxy)-4-methylphenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 118768901
[3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 118787260
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(3-aminopropyl)-3-pyridinyl]methanone;acetic acid
CID 172910987
[3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 118785560
[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-methylphenyl]methanone;hydrochloride
CID 172913231
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 114802000
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone;dihydrochloride
CID 172912749
4-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methyl-1H-quinolin-2-one
CID 172656090
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-aminoethoxy)-4-methylbenzamide
CID 154817674
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 172655794
[(3S)-1-[3-(3-aminopropoxy)-4-methylbenzoyl]pyrrolidin-3-yl]methanesulfonamide
CID 126452301
2-[1-(3-methoxy-4-methylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681043

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(2-aminoethoxy)-4-methylphenyl]methanone;dihydrochloride?
The IUPAC name of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(2-aminoethoxy)-4-methylphenyl]methanone;dihydrochloride (CID 172912642) is [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(2-aminoethoxy)-4-methylphenyl]methanone;dihydrochloride.
What is the SMILES notation for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(2-aminoethoxy)-4-methylphenyl]methanone;dihydrochloride?
The canonical SMILES for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(2-aminoethoxy)-4-methylphenyl]methanone;dihydrochloride is CO[C@@H]1C[C@H]2CN(C(=O)c3ccc(C)c(OCCN)c3)C[C@H]2C[C@H]1N(C)C.Cl.Cl.
What is the InChIKey of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(2-aminoethoxy)-4-methylphenyl]methanone;dihydrochloride?
The InChIKey is JCWLPHHQABMSIR-DJLCDRMGSA-N. The full InChI is InChI=1S/C21H33N3O3.2ClH/c1-14-5-6-15(10-19(14)27-8-7-22)21(25)24-12-16-9-18(23(2)3)20(26-4)11-17(16)13-24;;/h5-6,10,16-18,20H,7-9,11-13,22H2,1-4H3;2*1H/t16-,17+,18-,20-;;/m1../s1.
What are the key properties of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(2-aminoethoxy)-4-methylphenyl]methanone;dihydrochloride?
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(2-aminoethoxy)-4-methylphenyl]methanone;dihydrochloride has a molecular weight of 448.44 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(2-aminoethoxy)-4-methylphenyl]methanone;dihydrochloride is sourced from PubChem (CID 172912642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).