7-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride

C21H29Cl2N5O — CID 11441984

IUPAC7-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C21H27N5O.2ClH/c22-21(23)26-12-7-17-1-2-20(13-18(17)14-26)27-15-16-5-10-25(11-6-16)19-3-8-24-9-4-19;;/h1-4,8-9,13,16H,5-7,10-12,14-15H2,(H3,22,23);2*1H
InChIKeyCFKGZGWGWOWCPG-UHFFFAOYSA-N
MW438.40 g/mol
LogP3.47
Rot. Bonds4

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

7-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride (PubChem CID 11441984) has the molecular formula C21H29Cl2N5O and a molecular weight of 438.40 g/mol. Its IUPAC name is 7-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name7-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
PubChem CID11441984
Molecular FormulaC21H29Cl2N5O
Molecular Weight438.40 g/mol
Exact Mass437.17
IUPAC Name7-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C21H27N5O.2ClH/c22-21(23)26-12-7-17-1-2-20(13-18(17)14-26)27-15-16-5-10-25(11-6-16)19-3-8-24-9-4-19;;/h1-4,8-9,13,16H,5-7,10-12,14-15H2,(H3,22,23);2*1H
InChIKeyCFKGZGWGWOWCPG-UHFFFAOYSA-N
XLogP3.47
TPSA78.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.47
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-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
The IUPAC name of 7-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride (CID 11441984) is 7-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride.
What is the SMILES notation for 7-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
The canonical SMILES for 7-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4ccncc4)CC3)cc2C1.
What is the InChIKey of 7-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
The InChIKey is CFKGZGWGWOWCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.2ClH/c22-21(23)26-12-7-17-1-2-20(13-18(17)14-26)27-15-16-5-10-25(11-6-16)19-3-8-24-9-4-19;;/h1-4,8-9,13,16H,5-7,10-12,14-15H2,(H3,22,23);2*1H.
What are the key properties of 7-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
7-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride has a molecular weight of 438.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 11441984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).