4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-cyanophenyl)-1,4-diazepane-1-carboxamide

C25H24N6O — CID 43815109

IUPAC4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-cyanophenyl)-1,4-diazepane-1-carboxamide
SMILESCc1cc2cc(C#N)c(N3CCCN(C(=O)Nc4cccc(C#N)c4)CC3)nc2cc1C
InChIInChI=1S/C25H24N6O/c1-17-11-20-14-21(16-27)24(29-23(20)12-18(17)2)30-7-4-8-31(10-9-30)25(32)28-22-6-3-5-19(13-22)15-26/h3,5-6,11-14H,4,7-10H2,1-2H3,(H,28,32)
InChIKeyHXDBVNYREYNGID-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.34
Rot. Bonds2

About 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-cyanophenyl)-1,4-diazepane-1-carboxamide

4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-cyanophenyl)-1,4-diazepane-1-carboxamide (PubChem CID 43815109) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-cyanophenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-cyanophenyl)-1,4-diazepane-1-carboxamide
PubChem CID43815109
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-cyanophenyl)-1,4-diazepane-1-carboxamide
SMILESCc1cc2cc(C#N)c(N3CCCN(C(=O)Nc4cccc(C#N)c4)CC3)nc2cc1C
InChIInChI=1S/C25H24N6O/c1-17-11-20-14-21(16-27)24(29-23(20)12-18(17)2)30-7-4-8-31(10-9-30)25(32)28-22-6-3-5-19(13-22)15-26/h3,5-6,11-14H,4,7-10H2,1-2H3,(H,28,32)
InChIKeyHXDBVNYREYNGID-UHFFFAOYSA-N
XLogP4.34
TPSA96.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-cyanophenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-cyanophenyl)-1,4-diazepane-1-carboxamide (CID 43815109) is 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-cyanophenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-cyanophenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-cyanophenyl)-1,4-diazepane-1-carboxamide is Cc1cc2cc(C#N)c(N3CCCN(C(=O)Nc4cccc(C#N)c4)CC3)nc2cc1C.
What is the InChIKey of 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-cyanophenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is HXDBVNYREYNGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-17-11-20-14-21(16-27)24(29-23(20)12-18(17)2)30-7-4-8-31(10-9-30)25(32)28-22-6-3-5-19(13-22)15-26/h3,5-6,11-14H,4,7-10H2,1-2H3,(H,28,32).
What are the key properties of 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-cyanophenyl)-1,4-diazepane-1-carboxamide?
4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-cyanophenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-cyanophenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 43815109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).