N-[2-[(1S,5R)-3-cinnolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propan-2-yl]-4-cyanobenzamide

C25H24N4O2 — CID 153289106

IUPACN-[2-[(1S,5R)-3-cinnolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propan-2-yl]-4-cyanobenzamide
SMILESCC(C)(NC(=O)c1ccc(C#N)cc1)C1[C@H]2CC(Oc3cnnc4ccccc34)C[C@@H]12
InChIInChI=1S/C25H24N4O2/c1-25(2,28-24(30)16-9-7-15(13-26)8-10-16)23-19-11-17(12-20(19)23)31-22-14-27-29-21-6-4-3-5-18(21)22/h3-10,14,17,19-20,23H,11-12H2,1-2H3,(H,28,30)/t17?,19-,20+,23?
InChIKeyRKFVATLPHLPGHY-VBVAHJMASA-N
MW412.49 g/mol
LogP4.11
Rot. Bonds5

About N-[2-[(1S,5R)-3-cinnolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propan-2-yl]-4-cyanobenzamide

N-[2-[(1S,5R)-3-cinnolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propan-2-yl]-4-cyanobenzamide (PubChem CID 153289106) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[2-[(1S,5R)-3-cinnolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propan-2-yl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[2-[(1S,5R)-3-cinnolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propan-2-yl]-4-cyanobenzamide
PubChem CID153289106
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC NameN-[2-[(1S,5R)-3-cinnolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propan-2-yl]-4-cyanobenzamide
SMILESCC(C)(NC(=O)c1ccc(C#N)cc1)C1[C@H]2CC(Oc3cnnc4ccccc34)C[C@@H]12
InChIInChI=1S/C25H24N4O2/c1-25(2,28-24(30)16-9-7-15(13-26)8-10-16)23-19-11-17(12-20(19)23)31-22-14-27-29-21-6-4-3-5-18(21)22/h3-10,14,17,19-20,23H,11-12H2,1-2H3,(H,28,30)/t17?,19-,20+,23?
InChIKeyRKFVATLPHLPGHY-VBVAHJMASA-N
XLogP4.11
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,5R)-3-cinnolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propan-2-yl]-4-cyanobenzamide?
The IUPAC name of N-[2-[(1S,5R)-3-cinnolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propan-2-yl]-4-cyanobenzamide (CID 153289106) is N-[2-[(1S,5R)-3-cinnolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propan-2-yl]-4-cyanobenzamide.
What is the SMILES notation for N-[2-[(1S,5R)-3-cinnolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propan-2-yl]-4-cyanobenzamide?
The canonical SMILES for N-[2-[(1S,5R)-3-cinnolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propan-2-yl]-4-cyanobenzamide is CC(C)(NC(=O)c1ccc(C#N)cc1)C1[C@H]2CC(Oc3cnnc4ccccc34)C[C@@H]12.
What is the InChIKey of N-[2-[(1S,5R)-3-cinnolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propan-2-yl]-4-cyanobenzamide?
The InChIKey is RKFVATLPHLPGHY-VBVAHJMASA-N. The full InChI is InChI=1S/C25H24N4O2/c1-25(2,28-24(30)16-9-7-15(13-26)8-10-16)23-19-11-17(12-20(19)23)31-22-14-27-29-21-6-4-3-5-18(21)22/h3-10,14,17,19-20,23H,11-12H2,1-2H3,(H,28,30)/t17?,19-,20+,23?.
What are the key properties of N-[2-[(1S,5R)-3-cinnolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propan-2-yl]-4-cyanobenzamide?
N-[2-[(1S,5R)-3-cinnolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propan-2-yl]-4-cyanobenzamide has a molecular weight of 412.49 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,5R)-3-cinnolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propan-2-yl]-4-cyanobenzamide is sourced from PubChem (CID 153289106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).