tert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate

C22H24ClN5O2 — CID 175209676

IUPACtert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3nc(Cl)cc4ncccc34)cn2)CC1
InChIInChI=1S/C22H24ClN5O2/c1-22(2,3)30-21(29)28-11-9-27(10-12-28)19-7-6-15(14-25-19)20-16-5-4-8-24-17(16)13-18(23)26-20/h4-8,13-14H,9-12H2,1-3H3
InChIKeyWPDFCNJRVGIUMM-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.40
Rot. Bonds2

About tert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 175209676) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is tert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID175209676
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC Nametert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3nc(Cl)cc4ncccc34)cn2)CC1
InChIInChI=1S/C22H24ClN5O2/c1-22(2,3)30-21(29)28-11-9-27(10-12-28)19-7-6-15(14-25-19)20-16-5-4-8-24-17(16)13-18(23)26-20/h4-8,13-14H,9-12H2,1-3H3
InChIKeyWPDFCNJRVGIUMM-UHFFFAOYSA-N
XLogP4.40
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate (CID 175209676) is tert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3nc(Cl)cc4ncccc34)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is WPDFCNJRVGIUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-22(2,3)30-21(29)28-11-9-27(10-12-28)19-7-6-15(14-25-19)20-16-5-4-8-24-17(16)13-18(23)26-20/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 425.92 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 175209676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).