7-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C22H29N5O — CID 20585859

IUPAC7-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILES[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4ccc(C)cn4)CC3)cc2C1
InChIInChI=1S/C22H29N5O/c1-16-2-5-21(25-13-16)26-9-6-17(7-10-26)15-28-20-4-3-18-8-11-27(22(23)24)14-19(18)12-20/h2-5,12-13,17H,6-11,14-15H2,1H3,(H3,23,24)
InChIKeyUGEFMAIUBZBMGF-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.94
Rot. Bonds4

About 7-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

7-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 20585859) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 7-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound Name7-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID20585859
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name7-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILES[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4ccc(C)cn4)CC3)cc2C1
InChIInChI=1S/C22H29N5O/c1-16-2-5-21(25-13-16)26-9-6-17(7-10-26)15-28-20-4-3-18-8-11-27(22(23)24)14-19(18)12-20/h2-5,12-13,17H,6-11,14-15H2,1H3,(H3,23,24)
InChIKeyUGEFMAIUBZBMGF-UHFFFAOYSA-N
XLogP2.94
TPSA78.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.94
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-(5-methyl-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of 7-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 20585859) is 7-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for 7-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for 7-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is [H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4ccc(C)cn4)CC3)cc2C1.
What is the InChIKey of 7-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is UGEFMAIUBZBMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-16-2-5-21(25-13-16)26-9-6-17(7-10-26)15-28-20-4-3-18-8-11-27(22(23)24)14-19(18)12-20/h2-5,12-13,17H,6-11,14-15H2,1H3,(H3,23,24).
What are the key properties of 7-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
7-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 379.51 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 20585859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).