2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide

C21H40IN7O2 — CID 111935370

IUPAC2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C21H39N7O2.HI/c1-17(2)15-18(26-11-13-30-14-12-26)16-24-20(22-3)23-8-6-10-28-21(29)27-9-5-4-7-19(27)25-28;/h17-18H,4-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyYCOPAKAUBYRXBG-UHFFFAOYSA-N
MW549.50 g/mol
LogP1.30
Rot. Bonds9

About 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide

2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111935370) has the molecular formula C21H40IN7O2 and a molecular weight of 549.50 g/mol. Its IUPAC name is 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
PubChem CID111935370
Molecular FormulaC21H40IN7O2
Molecular Weight549.50 g/mol
Exact Mass549.23
IUPAC Name2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C21H39N7O2.HI/c1-17(2)15-18(26-11-13-30-14-12-26)16-24-20(22-3)23-8-6-10-28-21(29)27-9-5-4-7-19(27)25-28;/h17-18H,4-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyYCOPAKAUBYRXBG-UHFFFAOYSA-N
XLogP1.30
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.50
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (CID 111935370) is 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCC(CC(C)C)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?
The InChIKey is YCOPAKAUBYRXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N7O2.HI/c1-17(2)15-18(26-11-13-30-14-12-26)16-24-20(22-3)23-8-6-10-28-21(29)27-9-5-4-7-19(27)25-28;/h17-18H,4-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 549.50 g/mol, XLogP of 1.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111935370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).