cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C23H23ClN4O2 — CID 155399532

IUPACcyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESO=C(OC1CC1)N1CCCc2nc(C3(c4nc5ccc(Cl)cc5[nH]4)CCC3)ccc21
InChIInChI=1S/C23H23ClN4O2/c24-14-4-7-16-18(13-14)27-21(26-16)23(10-2-11-23)20-9-8-19-17(25-20)3-1-12-28(19)22(29)30-15-5-6-15/h4,7-9,13,15H,1-3,5-6,10-12H2,(H,26,27)
InChIKeyAITBYHRPTRLZIG-UHFFFAOYSA-N
MW422.92 g/mol
LogP5.13
Rot. Bonds3

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

cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 155399532) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Namecyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID155399532
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Namecyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESO=C(OC1CC1)N1CCCc2nc(C3(c4nc5ccc(Cl)cc5[nH]4)CCC3)ccc21
InChIInChI=1S/C23H23ClN4O2/c24-14-4-7-16-18(13-14)27-21(26-16)23(10-2-11-23)20-9-8-19-17(25-20)3-1-12-28(19)22(29)30-15-5-6-15/h4,7-9,13,15H,1-3,5-6,10-12H2,(H,26,27)
InChIKeyAITBYHRPTRLZIG-UHFFFAOYSA-N
XLogP5.13
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.92
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 155399532) is cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is O=C(OC1CC1)N1CCCc2nc(C3(c4nc5ccc(Cl)cc5[nH]4)CCC3)ccc21.
What is the InChIKey of cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is AITBYHRPTRLZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c24-14-4-7-16-18(13-14)27-21(26-16)23(10-2-11-23)20-9-8-19-17(25-20)3-1-12-28(19)22(29)30-15-5-6-15/h4,7-9,13,15H,1-3,5-6,10-12H2,(H,26,27).
What are the key properties of cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 422.92 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 6-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 155399532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).