[(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

C26H41Cl2N3O2 — CID 172912749

IUPAC[(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
SMILESCN(C)[C@@H]1C[C@@H]2CN(C(=O)c3ccc(C4CCNCC4)cc3)C[C@@H]2C[C@H]1OCC1CC1.Cl.Cl
InChIInChI=1S/C26H39N3O2.2ClH/c1-28(2)24-13-22-15-29(16-23(22)14-25(24)31-17-18-3-4-18)26(30)21-7-5-19(6-8-21)20-9-11-27-12-10-20;;/h5-8,18,20,22-25,27H,3-4,9-17H2,1-2H3;2*1H/t22-,23+,24-,25-;;/m1../s1
InChIKeyLAVLACLQZAIDAI-VQLOCCQHSA-N
MW498.54 g/mol
LogP4.20
Rot. Bonds6

About [(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

[(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 (PubChem CID 172912749) has the molecular formula C26H41Cl2N3O2 and a molecular weight of 498.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID172912749
Molecular FormulaC26H41Cl2N3O2
Molecular Weight498.54 g/mol
Exact Mass497.26
IUPAC Name[(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
SMILESCN(C)[C@@H]1C[C@@H]2CN(C(=O)c3ccc(C4CCNCC4)cc3)C[C@@H]2C[C@H]1OCC1CC1.Cl.Cl
InChIInChI=1S/C26H39N3O2.2ClH/c1-28(2)24-13-22-15-29(16-23(22)14-25(24)31-17-18-3-4-18)26(30)21-7-5-19(6-8-21)20-9-11-27-12-10-20;;/h5-8,18,20,22-25,27H,3-4,9-17H2,1-2H3;2*1H/t22-,23+,24-,25-;;/m1../s1
InChIKeyLAVLACLQZAIDAI-VQLOCCQHSA-N
XLogP4.20
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN(C)[C@@H]1C[C@@H]2CN(C(=O)c3ccc(C4CCNCC4)cc3)C[C@@H]2C[C@H]1OCC1CC1.Cl.Cl.
What is the InChIKey of [(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?
The InChIKey is LAVLACLQZAIDAI-VQLOCCQHSA-N. The full InChI is InChI=1S/C26H39N3O2.2ClH/c1-28(2)24-13-22-15-29(16-23(22)14-25(24)31-17-18-3-4-18)26(30)21-7-5-19(6-8-21)20-9-11-27-12-10-20;;/h5-8,18,20,22-25,27H,3-4,9-17H2,1-2H3;2*1H/t22-,23+,24-,25-;;/m1../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 498.54 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 172912749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).