7-[[1-(3-aminophenyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride

C22H32Cl3N5O — CID 45263185

IUPAC7-[[1-(3-aminophenyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4cccc(N)c4)CC3)cc2C1
InChIInChI=1S/C22H29N5O.3ClH/c23-19-2-1-3-20(13-19)26-9-6-16(7-10-26)15-28-21-5-4-17-8-11-27(22(24)25)14-18(17)12-21;;;/h1-5,12-13,16H,6-11,14-15,23H2,(H3,24,25);3*1H
InChIKeyLBWNCYMRUJEKJM-UHFFFAOYSA-N
MW488.89 g/mol
LogP4.08
Rot. Bonds4

About 7-[[1-(3-aminophenyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride

7-[[1-(3-aminophenyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride (PubChem CID 45263185) has the molecular formula C22H32Cl3N5O and a molecular weight of 488.89 g/mol. Its IUPAC name is 7-[[1-(3-aminophenyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride.

Molecular Properties

Compound Name7-[[1-(3-aminophenyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride
PubChem CID45263185
Molecular FormulaC22H32Cl3N5O
Molecular Weight488.89 g/mol
Exact Mass487.17
IUPAC Name7-[[1-(3-aminophenyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4cccc(N)c4)CC3)cc2C1
InChIInChI=1S/C22H29N5O.3ClH/c23-19-2-1-3-20(13-19)26-9-6-16(7-10-26)15-28-21-5-4-17-8-11-27(22(24)25)14-18(17)12-21;;;/h1-5,12-13,16H,6-11,14-15,23H2,(H3,24,25);3*1H
InChIKeyLBWNCYMRUJEKJM-UHFFFAOYSA-N
XLogP4.08
TPSA91.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.89
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-(3-aminophenyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride?
The IUPAC name of 7-[[1-(3-aminophenyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride (CID 45263185) is 7-[[1-(3-aminophenyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride.
What is the SMILES notation for 7-[[1-(3-aminophenyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride?
The canonical SMILES for 7-[[1-(3-aminophenyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride is Cl.Cl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4cccc(N)c4)CC3)cc2C1.
What is the InChIKey of 7-[[1-(3-aminophenyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride?
The InChIKey is LBWNCYMRUJEKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O.3ClH/c23-19-2-1-3-20(13-19)26-9-6-16(7-10-26)15-28-21-5-4-17-8-11-27(22(24)25)14-18(17)12-21;;;/h1-5,12-13,16H,6-11,14-15,23H2,(H3,24,25);3*1H.
What are the key properties of 7-[[1-(3-aminophenyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride?
7-[[1-(3-aminophenyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride has a molecular weight of 488.89 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(3-aminophenyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride is sourced from PubChem (CID 45263185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).