N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]cyclohexanecarboxamide

C21H25N3O — CID 113013105

IUPACN-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc(N2CCc3ccccc3C2)nc1)C1CCCCC1
InChIInChI=1S/C21H25N3O/c25-21(17-7-2-1-3-8-17)23-19-10-11-20(22-14-19)24-13-12-16-6-4-5-9-18(16)15-24/h4-6,9-11,14,17H,1-3,7-8,12-13,15H2,(H,23,25)
InChIKeyYMOQZBNDINZDOX-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.16
Rot. Bonds3

About N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]cyclohexanecarboxamide

N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 113013105) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]cyclohexanecarboxamide
PubChem CID113013105
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC NameN-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc(N2CCc3ccccc3C2)nc1)C1CCCCC1
InChIInChI=1S/C21H25N3O/c25-21(17-7-2-1-3-8-17)23-19-10-11-20(22-14-19)24-13-12-16-6-4-5-9-18(16)15-24/h4-6,9-11,14,17H,1-3,7-8,12-13,15H2,(H,23,25)
InChIKeyYMOQZBNDINZDOX-UHFFFAOYSA-N
XLogP4.16
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]cyclohexanecarboxamide?
The IUPAC name of N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]cyclohexanecarboxamide (CID 113013105) is N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]cyclohexanecarboxamide?
The canonical SMILES for N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]cyclohexanecarboxamide is O=C(Nc1ccc(N2CCc3ccccc3C2)nc1)C1CCCCC1.
What is the InChIKey of N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]cyclohexanecarboxamide?
The InChIKey is YMOQZBNDINZDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c25-21(17-7-2-1-3-8-17)23-19-10-11-20(22-14-19)24-13-12-16-6-4-5-9-18(16)15-24/h4-6,9-11,14,17H,1-3,7-8,12-13,15H2,(H,23,25).
What are the key properties of N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]cyclohexanecarboxamide?
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 335.45 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 113013105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).