N'-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide;hydroiodide

C19H33IN4O — CID 75425762

IUPACN'-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CC2CCC1O2)N1CC2CN3CCCCC3C2C1.I
InChIInChI=1S/C19H32N4O.HI/c1-20-19(21-9-13-8-15-5-6-18(13)24-15)23-11-14-10-22-7-3-2-4-17(22)16(14)12-23;/h13-18H,2-12H2,1H3,(H,20,21);1H
InChIKeyIZXUOXSTMGTMNF-UHFFFAOYSA-N
MW460.40 g/mol
LogP2.16
Rot. Bonds2

About N'-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide;hydroiodide

N'-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide;hydroiodide (PubChem CID 75425762) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is N'-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide;hydroiodide
PubChem CID75425762
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC NameN'-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CC2CCC1O2)N1CC2CN3CCCCC3C2C1.I
InChIInChI=1S/C19H32N4O.HI/c1-20-19(21-9-13-8-15-5-6-18(13)24-15)23-11-14-10-22-7-3-2-4-17(22)16(14)12-23;/h13-18H,2-12H2,1H3,(H,20,21);1H
InChIKeyIZXUOXSTMGTMNF-UHFFFAOYSA-N
XLogP2.16
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 N'-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide;hydroiodide (CID 75425762) is N'-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide;hydroiodide is C/N=C(\NCC1CC2CCC1O2)N1CC2CN3CCCCC3C2C1.I.
What is the InChIKey of N'-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide;hydroiodide?
The InChIKey is IZXUOXSTMGTMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-20-19(21-9-13-8-15-5-6-18(13)24-15)23-11-14-10-22-7-3-2-4-17(22)16(14)12-23;/h13-18H,2-12H2,1H3,(H,20,21);1H.
What are the key properties of N'-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide;hydroiodide?
N'-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide;hydroiodide is sourced from PubChem (CID 75425762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).