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

C23H30Cl2N6O — CID 18536547

IUPAC7-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4nc5ccccc5[nH]4)CC3)cc2C1
InChIInChI=1S/C23H28N6O.2ClH/c24-22(25)29-12-9-17-5-6-19(13-18(17)14-29)30-15-16-7-10-28(11-8-16)23-26-20-3-1-2-4-21(20)27-23;;/h1-6,13,16H,7-12,14-15H2,(H3,24,25)(H,26,27);2*1H
InChIKeyRCLQQCZRMACPHU-UHFFFAOYSA-N
MW477.44 g/mol
LogP3.95
Rot. Bonds4

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

7-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride (PubChem CID 18536547) has the molecular formula C23H30Cl2N6O and a molecular weight of 477.44 g/mol. Its IUPAC name is 7-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name7-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
PubChem CID18536547
Molecular FormulaC23H30Cl2N6O
Molecular Weight477.44 g/mol
Exact Mass476.19
IUPAC Name7-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4nc5ccccc5[nH]4)CC3)cc2C1
InChIInChI=1S/C23H28N6O.2ClH/c24-22(25)29-12-9-17-5-6-19(13-18(17)14-29)30-15-16-7-10-28(11-8-16)23-26-20-3-1-2-4-21(20)27-23;;/h1-6,13,16H,7-12,14-15H2,(H3,24,25)(H,26,27);2*1H
InChIKeyRCLQQCZRMACPHU-UHFFFAOYSA-N
XLogP3.95
TPSA94.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.95
H-Bond Donors ≤ 53
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-(1H-benzimidazol-2-yl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
The IUPAC name of 7-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride (CID 18536547) is 7-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride.
What is the SMILES notation for 7-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
The canonical SMILES for 7-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4nc5ccccc5[nH]4)CC3)cc2C1.
What is the InChIKey of 7-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
The InChIKey is RCLQQCZRMACPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O.2ClH/c24-22(25)29-12-9-17-5-6-19(13-18(17)14-29)30-15-16-7-10-28(11-8-16)23-26-20-3-1-2-4-21(20)27-23;;/h1-6,13,16H,7-12,14-15H2,(H3,24,25)(H,26,27);2*1H.
What are the key properties of 7-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
7-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride has a molecular weight of 477.44 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 18536547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).