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

C23H33Cl2N5O — CID 160935567

IUPAC7-[2-(4-methyl-1-pyridin-4-ylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCCC3(C)CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C23H31N5O.2ClH/c1-23(7-13-27(14-8-23)20-4-10-26-11-5-20)9-15-29-21-3-2-18-6-12-28(22(24)25)17-19(18)16-21;;/h2-5,10-11,16H,6-9,12-15,17H2,1H3,(H3,24,25);2*1H
InChIKeyAVPHHOKSCWDZQT-UHFFFAOYSA-N
MW466.46 g/mol
LogP4.25
Rot. Bonds5

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

7-[2-(4-methyl-1-pyridin-4-ylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride (PubChem CID 160935567) has the molecular formula C23H33Cl2N5O and a molecular weight of 466.46 g/mol. Its IUPAC name is 7-[2-(4-methyl-1-pyridin-4-ylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name7-[2-(4-methyl-1-pyridin-4-ylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
PubChem CID160935567
Molecular FormulaC23H33Cl2N5O
Molecular Weight466.46 g/mol
Exact Mass465.21
IUPAC Name7-[2-(4-methyl-1-pyridin-4-ylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCCC3(C)CCN(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C23H31N5O.2ClH/c1-23(7-13-27(14-8-23)20-4-10-26-11-5-20)9-15-29-21-3-2-18-6-12-28(22(24)25)17-19(18)16-21;;/h2-5,10-11,16H,6-9,12-15,17H2,1H3,(H3,24,25);2*1H
InChIKeyAVPHHOKSCWDZQT-UHFFFAOYSA-N
XLogP4.25
TPSA78.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 54.25
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'}

Analyze 7-[2-(4-methyl-1-pyridin-4-ylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

JTV-803 free base
CID 9844392
ethyl 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoate;dihydrochloride
CID 11168659
4-(2-Amidino-1,2,3,4-tetrahydroisoquinolin-7-yloxymethyl)-1-(pyridin-4-yl)piperidine-4-carboxylic acid dihydrochloride
CID 11179149
4-(2-Amidino-1,2,3,4-tetrahydroisoquinolin-7-yloxymethyl)-1-(pyridin-4-yl)piperidine-4-carboxylic acid ethyl ester dihydrochloride
CID 11179757
4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;dihydrochloride
CID 11202765
7-[(1-quinolin-4-ylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
CID 11260318
4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2-methyl-4-pyridinyl)piperidine-4-carboxylic acid;dihydrochloride
CID 11271916
3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoic acid;dihydrochloride
CID 11306788
4-[4-(2-Amidino-1,2,3,4-tetrahydroisoquinolin-7-yloxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid methyl ester dihydrochloride
CID 11329440
7-[1-(Pyridin-4-ylmethyl)piperidin-4-ylmethoxy]-1,2,3,4-tetrahydroisoquinoline-2-carboxamidine trihydrochloride
CID 11340773
7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;trihydrochloride
CID 11363817
7-[1-(Pyridin-4-yl)piperidin-4-ylmethoxy]-1,2,3,4-tetrahydroisoquinoline-2-carboxamidine dihydrochloride
CID 11441984

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methyl-1-pyridin-4-ylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
The IUPAC name of 7-[2-(4-methyl-1-pyridin-4-ylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride (CID 160935567) is 7-[2-(4-methyl-1-pyridin-4-ylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride.
What is the SMILES notation for 7-[2-(4-methyl-1-pyridin-4-ylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
The canonical SMILES for 7-[2-(4-methyl-1-pyridin-4-ylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)N1CCc2ccc(OCCC3(C)CCN(c4ccncc4)CC3)cc2C1.
What is the InChIKey of 7-[2-(4-methyl-1-pyridin-4-ylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
The InChIKey is AVPHHOKSCWDZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O.2ClH/c1-23(7-13-27(14-8-23)20-4-10-26-11-5-20)9-15-29-21-3-2-18-6-12-28(22(24)25)17-19(18)16-21;;/h2-5,10-11,16H,6-9,12-15,17H2,1H3,(H3,24,25);2*1H.
What are the key properties of 7-[2-(4-methyl-1-pyridin-4-ylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride?
7-[2-(4-methyl-1-pyridin-4-ylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride has a molecular weight of 466.46 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methyl-1-pyridin-4-ylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 160935567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).