N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C20H28N6 — CID 119157741

IUPACN-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CC1CCc2nnc(C)n2C1)N1CCc2ccccc2C1
InChIInChI=1S/C20H28N6/c1-3-21-20(25-11-10-17-6-4-5-7-18(17)14-25)22-12-16-8-9-19-24-23-15(2)26(19)13-16/h4-7,16H,3,8-14H2,1-2H3,(H,21,22)
InChIKeyFIKDWOKBHVIBHC-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.17
Rot. Bonds3

About N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 119157741) has the molecular formula C20H28N6 and a molecular weight of 352.49 g/mol. Its IUPAC name is N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID119157741
Molecular FormulaC20H28N6
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC NameN-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CC1CCc2nnc(C)n2C1)N1CCc2ccccc2C1
InChIInChI=1S/C20H28N6/c1-3-21-20(25-11-10-17-6-4-5-7-18(17)14-25)22-12-16-8-9-19-24-23-15(2)26(19)13-16/h4-7,16H,3,8-14H2,1-2H3,(H,21,22)
InChIKeyFIKDWOKBHVIBHC-UHFFFAOYSA-N
XLogP2.17
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide with MolForge

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Related Compounds

N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-4-phenylpiperazine-1-carboximidamide
CID 119157745
N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 119157901
4-acetyl-N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide
CID 119157751
N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947218
N-ethyl-4-(2-methylpropanoyl)-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide
CID 119158019
N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119158734
N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111545642
N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946924
N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboximidamide
CID 119159170
1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119158957
2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-phenylguanidine
CID 119147141
3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine
CID 119158251

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 119157741) is N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCN/C(=N\CC1CCc2nnc(C)n2C1)N1CCc2ccccc2C1.
What is the InChIKey of N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is FIKDWOKBHVIBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6/c1-3-21-20(25-11-10-17-6-4-5-7-18(17)14-25)22-12-16-8-9-19-24-23-15(2)26(19)13-16/h4-7,16H,3,8-14H2,1-2H3,(H,21,22).
What are the key properties of N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 352.49 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 119157741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).