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

C22H32Cl3N5O — CID 11363817

IUPAC7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(Cc4ccccn4)CC3)cc2C1
InChIInChI=1S/C22H29N5O.3ClH/c23-22(24)27-12-8-18-4-5-21(13-19(18)14-27)28-16-17-6-10-26(11-7-17)15-20-3-1-2-9-25-20;;;/h1-5,9,13,17H,6-8,10-12,14-16H2,(H3,23,24);3*1H
InChIKeyVYWHMCGZKCKUGF-UHFFFAOYSA-N
MW488.89 g/mol
LogP3.89
Rot. Bonds5

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

7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride (PubChem CID 11363817) has the molecular formula C22H32Cl3N5O and a molecular weight of 488.89 g/mol. Its IUPAC name is 7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride.

Molecular Properties

Compound Name7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride
PubChem CID11363817
Molecular FormulaC22H32Cl3N5O
Molecular Weight488.89 g/mol
Exact Mass487.17
IUPAC Name7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(Cc4ccccn4)CC3)cc2C1
InChIInChI=1S/C22H29N5O.3ClH/c23-22(24)27-12-8-18-4-5-21(13-19(18)14-27)28-16-17-6-10-26(11-7-17)15-20-3-1-2-9-25-20;;;/h1-5,9,13,17H,6-8,10-12,14-16H2,(H3,23,24);3*1H
InChIKeyVYWHMCGZKCKUGF-UHFFFAOYSA-N
XLogP3.89
TPSA78.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.89
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride?
The IUPAC name of 7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride (CID 11363817) is 7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride.
What is the SMILES notation for 7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride?
The canonical SMILES for 7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride is Cl.Cl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(Cc4ccccn4)CC3)cc2C1.
What is the InChIKey of 7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride?
The InChIKey is VYWHMCGZKCKUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O.3ClH/c23-22(24)27-12-8-18-4-5-21(13-19(18)14-27)28-16-17-6-10-26(11-7-17)15-20-3-1-2-9-25-20;;;/h1-5,9,13,17H,6-8,10-12,14-16H2,(H3,23,24);3*1H.
What are the key properties of 7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride?
7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride has a molecular weight of 488.89 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride is sourced from PubChem (CID 11363817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).