N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide

C17H29N7 — CID 119143013

IUPACN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1nnc2n1CCC2)N1CCC(N2CCCCC2)C1
InChIInChI=1S/C17H29N7/c1-18-17(19-12-16-21-20-15-6-5-10-24(15)16)23-11-7-14(13-23)22-8-3-2-4-9-22/h14H,2-13H2,1H3,(H,18,19)
InChIKeyLWMWTINWKIWAIT-UHFFFAOYSA-N
MW331.47 g/mol
LogP0.86
Rot. Bonds3

About N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide (PubChem CID 119143013) has the molecular formula C17H29N7 and a molecular weight of 331.47 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide
PubChem CID119143013
Molecular FormulaC17H29N7
Molecular Weight331.47 g/mol
Exact Mass331.25
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1nnc2n1CCC2)N1CCC(N2CCCCC2)C1
InChIInChI=1S/C17H29N7/c1-18-17(19-12-16-21-20-15-6-5-10-24(15)16)23-11-7-14(13-23)22-8-3-2-4-9-22/h14H,2-13H2,1H3,(H,18,19)
InChIKeyLWMWTINWKIWAIT-UHFFFAOYSA-N
XLogP0.86
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 119142627
N',3-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide
CID 111145320
N'-methyl-3-morpholin-4-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111727418
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143399
N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144026
tert-butyl N-[1-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729157
3-[(4-fluorophenyl)methyl]-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 119143616
N'-methyl-3-piperidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-1-carboximidamide
CID 119142967
N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119143060
N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119143190
2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 119117483
N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732574

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide (CID 119143013) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide is C/N=C(/NCc1nnc2n1CCC2)N1CCC(N2CCCCC2)C1.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide?
The InChIKey is LWMWTINWKIWAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7/c1-18-17(19-12-16-21-20-15-6-5-10-24(15)16)23-11-7-14(13-23)22-8-3-2-4-9-22/h14H,2-13H2,1H3,(H,18,19).
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide?
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide has a molecular weight of 331.47 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 119143013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).