tert-butyl 6-[1-(6-cyano-1H-benzimidazol-2-yl)cyclopropyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C24H25N5O2 — CID 155390611

IUPACtert-butyl 6-[1-(6-cyano-1H-benzimidazol-2-yl)cyclopropyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2nc(C3(c4nc5ccc(C#N)cc5[nH]4)CC3)ccc21
InChIInChI=1S/C24H25N5O2/c1-23(2,3)31-22(30)29-12-4-5-17-19(29)8-9-20(26-17)24(10-11-24)21-27-16-7-6-15(14-25)13-18(16)28-21/h6-9,13H,4-5,10-12H2,1-3H3,(H,27,28)
InChIKeyTZXZAPJGEHNOGH-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.60
Rot. Bonds2

About tert-butyl 6-[1-(6-cyano-1H-benzimidazol-2-yl)cyclopropyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

tert-butyl 6-[1-(6-cyano-1H-benzimidazol-2-yl)cyclopropyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 155390611) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is tert-butyl 6-[1-(6-cyano-1H-benzimidazol-2-yl)cyclopropyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[1-(6-cyano-1H-benzimidazol-2-yl)cyclopropyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID155390611
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Nametert-butyl 6-[1-(6-cyano-1H-benzimidazol-2-yl)cyclopropyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2nc(C3(c4nc5ccc(C#N)cc5[nH]4)CC3)ccc21
InChIInChI=1S/C24H25N5O2/c1-23(2,3)31-22(30)29-12-4-5-17-19(29)8-9-20(26-17)24(10-11-24)21-27-16-7-6-15(14-25)13-18(16)28-21/h6-9,13H,4-5,10-12H2,1-3H3,(H,27,28)
InChIKeyTZXZAPJGEHNOGH-UHFFFAOYSA-N
XLogP4.60
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[1-(6-cyano-1H-benzimidazol-2-yl)cyclopropyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-[1-(6-cyano-1H-benzimidazol-2-yl)cyclopropyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 155390611) is tert-butyl 6-[1-(6-cyano-1H-benzimidazol-2-yl)cyclopropyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[1-(6-cyano-1H-benzimidazol-2-yl)cyclopropyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-[1-(6-cyano-1H-benzimidazol-2-yl)cyclopropyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2nc(C3(c4nc5ccc(C#N)cc5[nH]4)CC3)ccc21.
What is the InChIKey of tert-butyl 6-[1-(6-cyano-1H-benzimidazol-2-yl)cyclopropyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is TZXZAPJGEHNOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-23(2,3)31-22(30)29-12-4-5-17-19(29)8-9-20(26-17)24(10-11-24)21-27-16-7-6-15(14-25)13-18(16)28-21/h6-9,13H,4-5,10-12H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl 6-[1-(6-cyano-1H-benzimidazol-2-yl)cyclopropyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
tert-butyl 6-[1-(6-cyano-1H-benzimidazol-2-yl)cyclopropyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 415.50 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[1-(6-cyano-1H-benzimidazol-2-yl)cyclopropyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 155390611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).