2-[4-[1-(1-methoxybut-3-enyl)-3-azabicyclo[4.1.0]heptan-6-yl]phenyl]indazole-7-carboxamide

C25H28N4O2 — CID 118017855

IUPAC2-[4-[1-(1-methoxybut-3-enyl)-3-azabicyclo[4.1.0]heptan-6-yl]phenyl]indazole-7-carboxamide
SMILESC=CCC(OC)C12CNCCC1(c1ccc(-n3cc4cccc(C(N)=O)c4n3)cc1)C2
InChIInChI=1S/C25H28N4O2/c1-3-5-21(31-2)25-15-24(25,12-13-27-16-25)18-8-10-19(11-9-18)29-14-17-6-4-7-20(23(26)30)22(17)28-29/h3-4,6-11,14,21,27H,1,5,12-13,15-16H2,2H3,(H2,26,30)
InChIKeyGBXQMJRBGLYSNS-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.34
Rot. Bonds7

About 2-[4-[1-(1-methoxybut-3-enyl)-3-azabicyclo[4.1.0]heptan-6-yl]phenyl]indazole-7-carboxamide

2-[4-[1-(1-methoxybut-3-enyl)-3-azabicyclo[4.1.0]heptan-6-yl]phenyl]indazole-7-carboxamide (PubChem CID 118017855) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[4-[1-(1-methoxybut-3-enyl)-3-azabicyclo[4.1.0]heptan-6-yl]phenyl]indazole-7-carboxamide.

Molecular Properties

Compound Name2-[4-[1-(1-methoxybut-3-enyl)-3-azabicyclo[4.1.0]heptan-6-yl]phenyl]indazole-7-carboxamide
PubChem CID118017855
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name2-[4-[1-(1-methoxybut-3-enyl)-3-azabicyclo[4.1.0]heptan-6-yl]phenyl]indazole-7-carboxamide
SMILESC=CCC(OC)C12CNCCC1(c1ccc(-n3cc4cccc(C(N)=O)c4n3)cc1)C2
InChIInChI=1S/C25H28N4O2/c1-3-5-21(31-2)25-15-24(25,12-13-27-16-25)18-8-10-19(11-9-18)29-14-17-6-4-7-20(23(26)30)22(17)28-29/h3-4,6-11,14,21,27H,1,5,12-13,15-16H2,2H3,(H2,26,30)
InChIKeyGBXQMJRBGLYSNS-UHFFFAOYSA-N
XLogP3.34
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1-methoxybut-3-enyl)-3-azabicyclo[4.1.0]heptan-6-yl]phenyl]indazole-7-carboxamide?
The IUPAC name of 2-[4-[1-(1-methoxybut-3-enyl)-3-azabicyclo[4.1.0]heptan-6-yl]phenyl]indazole-7-carboxamide (CID 118017855) is 2-[4-[1-(1-methoxybut-3-enyl)-3-azabicyclo[4.1.0]heptan-6-yl]phenyl]indazole-7-carboxamide.
What is the SMILES notation for 2-[4-[1-(1-methoxybut-3-enyl)-3-azabicyclo[4.1.0]heptan-6-yl]phenyl]indazole-7-carboxamide?
The canonical SMILES for 2-[4-[1-(1-methoxybut-3-enyl)-3-azabicyclo[4.1.0]heptan-6-yl]phenyl]indazole-7-carboxamide is C=CCC(OC)C12CNCCC1(c1ccc(-n3cc4cccc(C(N)=O)c4n3)cc1)C2.
What is the InChIKey of 2-[4-[1-(1-methoxybut-3-enyl)-3-azabicyclo[4.1.0]heptan-6-yl]phenyl]indazole-7-carboxamide?
The InChIKey is GBXQMJRBGLYSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-3-5-21(31-2)25-15-24(25,12-13-27-16-25)18-8-10-19(11-9-18)29-14-17-6-4-7-20(23(26)30)22(17)28-29/h3-4,6-11,14,21,27H,1,5,12-13,15-16H2,2H3,(H2,26,30).
What are the key properties of 2-[4-[1-(1-methoxybut-3-enyl)-3-azabicyclo[4.1.0]heptan-6-yl]phenyl]indazole-7-carboxamide?
2-[4-[1-(1-methoxybut-3-enyl)-3-azabicyclo[4.1.0]heptan-6-yl]phenyl]indazole-7-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1-methoxybut-3-enyl)-3-azabicyclo[4.1.0]heptan-6-yl]phenyl]indazole-7-carboxamide is sourced from PubChem (CID 118017855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).