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

C25H31Cl2N5O — CID 11260318

IUPAC7-[(1-quinolin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4ccnc5ccccc45)CC3)cc2C1
InChIInChI=1S/C25H29N5O.2ClH/c26-25(27)30-14-10-19-5-6-21(15-20(19)16-30)31-17-18-8-12-29(13-9-18)24-7-11-28-23-4-2-1-3-22(23)24;;/h1-7,11,15,18H,8-10,12-14,16-17H2,(H3,26,27);2*1H
InChIKeyMGWOVKXWMIMIBW-UHFFFAOYSA-N
MW488.46 g/mol
LogP4.63
Rot. Bonds4

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

7-[(1-quinolin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride (PubChem CID 11260318) has the molecular formula C25H31Cl2N5O and a molecular weight of 488.46 g/mol. Its IUPAC name is 7-[(1-quinolin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name7-[(1-quinolin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
PubChem CID11260318
Molecular FormulaC25H31Cl2N5O
Molecular Weight488.46 g/mol
Exact Mass487.19
IUPAC Name7-[(1-quinolin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4ccnc5ccccc45)CC3)cc2C1
InChIInChI=1S/C25H29N5O.2ClH/c26-25(27)30-14-10-19-5-6-21(15-20(19)16-30)31-17-18-8-12-29(13-9-18)24-7-11-28-23-4-2-1-3-22(23)24;;/h1-7,11,15,18H,8-10,12-14,16-17H2,(H3,26,27);2*1H
InChIKeyMGWOVKXWMIMIBW-UHFFFAOYSA-N
XLogP4.63
TPSA78.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 54.63
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-quinolin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
The IUPAC name of 7-[(1-quinolin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride (CID 11260318) is 7-[(1-quinolin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride.
What is the SMILES notation for 7-[(1-quinolin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
The canonical SMILES for 7-[(1-quinolin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4ccnc5ccccc45)CC3)cc2C1.
What is the InChIKey of 7-[(1-quinolin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
The InChIKey is MGWOVKXWMIMIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O.2ClH/c26-25(27)30-14-10-19-5-6-21(15-20(19)16-30)31-17-18-8-12-29(13-9-18)24-7-11-28-23-4-2-1-3-22(23)24;;/h1-7,11,15,18H,8-10,12-14,16-17H2,(H3,26,27);2*1H.
What are the key properties of 7-[(1-quinolin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
7-[(1-quinolin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride has a molecular weight of 488.46 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-quinolin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 11260318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).