N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide

C19H30N6O2 — CID 119163093

IUPACN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(/NC1C2CCOC2C1(C)C)N1CCN(c2nccn(C)c2=O)CC1
InChIInChI=1S/C19H30N6O2/c1-19(2)14(13-5-12-27-15(13)19)22-18(20-3)25-10-8-24(9-11-25)16-17(26)23(4)7-6-21-16/h6-7,13-15H,5,8-12H2,1-4H3,(H,20,22)
InChIKeyVYJNTYYRHLMWOY-UHFFFAOYSA-N
MW374.49 g/mol
LogP0.29
Rot. Bonds2

About N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide

N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide (PubChem CID 119163093) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
PubChem CID119163093
Molecular FormulaC19H30N6O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC NameN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(/NC1C2CCOC2C1(C)C)N1CCN(c2nccn(C)c2=O)CC1
InChIInChI=1S/C19H30N6O2/c1-19(2)14(13-5-12-27-15(13)19)22-18(20-3)25-10-8-24(9-11-25)16-17(26)23(4)7-6-21-16/h6-7,13-15H,5,8-12H2,1-4H3,(H,20,22)
InChIKeyVYJNTYYRHLMWOY-UHFFFAOYSA-N
XLogP0.29
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide (CID 119163093) is N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide is C/N=C(/NC1C2CCOC2C1(C)C)N1CCN(c2nccn(C)c2=O)CC1.
What is the InChIKey of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide?
The InChIKey is VYJNTYYRHLMWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2/c1-19(2)14(13-5-12-27-15(13)19)22-18(20-3)25-10-8-24(9-11-25)16-17(26)23(4)7-6-21-16/h6-7,13-15H,5,8-12H2,1-4H3,(H,20,22).
What are the key properties of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide?
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide has a molecular weight of 374.49 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 119163093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).