(6R)-3-[(3S)-2-(3,3-dimethylbutan-2-yl)-3-ethenylcyclopropen-1-yl]-5,7-dimethyl-2,4-diazabicyclo[4.1.0]hepta-1(7),3-diene

C18H26N2 — CID 174085478

IUPAC(6R)-3-[(3S)-2-(3,3-dimethylbutan-2-yl)-3-ethenylcyclopropen-1-yl]-5,7-dimethyl-2,4-diazabicyclo[4.1.0]hepta-1(7),3-diene
SMILESC=C[C@@H]1C(C2=NC(C)[C@H]3C(C)=C3N2)=C1C(C)C(C)(C)C
InChIInChI=1S/C18H26N2/c1-8-12-14(10(3)18(5,6)7)15(12)17-19-11(4)13-9(2)16(13)20-17/h8,10-13H,1H2,2-7H3,(H,19,20)/t10?,11?,12-,13+/m0/s1
InChIKeyIWCTYLDYUNGLSK-IFWUJCSASA-N
MW270.42 g/mol
LogP4.07
Rot. Bonds3

About (6R)-3-[(3S)-2-(3,3-dimethylbutan-2-yl)-3-ethenylcyclopropen-1-yl]-5,7-dimethyl-2,4-diazabicyclo[4.1.0]hepta-1(7),3-diene

(6R)-3-[(3S)-2-(3,3-dimethylbutan-2-yl)-3-ethenylcyclopropen-1-yl]-5,7-dimethyl-2,4-diazabicyclo[4.1.0]hepta-1(7),3-diene (PubChem CID 174085478) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is (6R)-3-[(3S)-2-(3,3-dimethylbutan-2-yl)-3-ethenylcyclopropen-1-yl]-5,7-dimethyl-2,4-diazabicyclo[4.1.0]hepta-1(7),3-diene.

Molecular Properties

Compound Name(6R)-3-[(3S)-2-(3,3-dimethylbutan-2-yl)-3-ethenylcyclopropen-1-yl]-5,7-dimethyl-2,4-diazabicyclo[4.1.0]hepta-1(7),3-diene
PubChem CID174085478
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name(6R)-3-[(3S)-2-(3,3-dimethylbutan-2-yl)-3-ethenylcyclopropen-1-yl]-5,7-dimethyl-2,4-diazabicyclo[4.1.0]hepta-1(7),3-diene
SMILESC=C[C@@H]1C(C2=NC(C)[C@H]3C(C)=C3N2)=C1C(C)C(C)(C)C
InChIInChI=1S/C18H26N2/c1-8-12-14(10(3)18(5,6)7)15(12)17-19-11(4)13-9(2)16(13)20-17/h8,10-13H,1H2,2-7H3,(H,19,20)/t10?,11?,12-,13+/m0/s1
InChIKeyIWCTYLDYUNGLSK-IFWUJCSASA-N
XLogP4.07
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6R)-3-[(3S)-2-(3,3-dimethylbutan-2-yl)-3-ethenylcyclopropen-1-yl]-5,7-dimethyl-2,4-diazabicyclo[4.1.0]hepta-1(7),3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(3S)-2-(3,3-dimethylbutan-2-yl)-3-ethenylcyclopropen-1-yl]-5,7-dimethyl-2,4-diazabicyclo[4.1.0]hepta-1(7),3-diene?
The IUPAC name of (6R)-3-[(3S)-2-(3,3-dimethylbutan-2-yl)-3-ethenylcyclopropen-1-yl]-5,7-dimethyl-2,4-diazabicyclo[4.1.0]hepta-1(7),3-diene (CID 174085478) is (6R)-3-[(3S)-2-(3,3-dimethylbutan-2-yl)-3-ethenylcyclopropen-1-yl]-5,7-dimethyl-2,4-diazabicyclo[4.1.0]hepta-1(7),3-diene.
What is the SMILES notation for (6R)-3-[(3S)-2-(3,3-dimethylbutan-2-yl)-3-ethenylcyclopropen-1-yl]-5,7-dimethyl-2,4-diazabicyclo[4.1.0]hepta-1(7),3-diene?
The canonical SMILES for (6R)-3-[(3S)-2-(3,3-dimethylbutan-2-yl)-3-ethenylcyclopropen-1-yl]-5,7-dimethyl-2,4-diazabicyclo[4.1.0]hepta-1(7),3-diene is C=C[C@@H]1C(C2=NC(C)[C@H]3C(C)=C3N2)=C1C(C)C(C)(C)C.
What is the InChIKey of (6R)-3-[(3S)-2-(3,3-dimethylbutan-2-yl)-3-ethenylcyclopropen-1-yl]-5,7-dimethyl-2,4-diazabicyclo[4.1.0]hepta-1(7),3-diene?
The InChIKey is IWCTYLDYUNGLSK-IFWUJCSASA-N. The full InChI is InChI=1S/C18H26N2/c1-8-12-14(10(3)18(5,6)7)15(12)17-19-11(4)13-9(2)16(13)20-17/h8,10-13H,1H2,2-7H3,(H,19,20)/t10?,11?,12-,13+/m0/s1.
What are the key properties of (6R)-3-[(3S)-2-(3,3-dimethylbutan-2-yl)-3-ethenylcyclopropen-1-yl]-5,7-dimethyl-2,4-diazabicyclo[4.1.0]hepta-1(7),3-diene?
(6R)-3-[(3S)-2-(3,3-dimethylbutan-2-yl)-3-ethenylcyclopropen-1-yl]-5,7-dimethyl-2,4-diazabicyclo[4.1.0]hepta-1(7),3-diene has a molecular weight of 270.42 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(3S)-2-(3,3-dimethylbutan-2-yl)-3-ethenylcyclopropen-1-yl]-5,7-dimethyl-2,4-diazabicyclo[4.1.0]hepta-1(7),3-diene is sourced from PubChem (CID 174085478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).