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Tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate

C29H35FN6O4 — CID 168978921

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCOCOc1c(-c2ccc3cc(N4C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)cnc3n2)cc2cn(C)nc2c1F
InChIInChI=1S/C29H35FN6O4/c1-17-13-35(14-18(2)36(17)28(37)40-29(3,4)5)21-10-19-8-9-23(32-27(19)31-12-21)22-11-20-15-34(6)33-25(20)24(30)26(22)39-16-38-7/h8-12,15,17-18H,13-14,16H2,1-7H3/t17-,18+
InChIKeyHZMFKFRGCBPTBV-HDICACEKSA-N
MW550.64 g/mol
LogP5.14
Rot. Bonds5

About Tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate

Tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 168978921) has the molecular formula C29H35FN6O4 and a molecular weight of 550.64 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID168978921
Molecular FormulaC29H35FN6O4
Molecular Weight550.64 g/mol
Exact Mass550.27
IUPAC Nametert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCOCOc1c(-c2ccc3cc(N4C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)cnc3n2)cc2cn(C)nc2c1F
InChIInChI=1S/C29H35FN6O4/c1-17-13-35(14-18(2)36(17)28(37)40-29(3,4)5)21-10-19-8-9-23(32-27(19)31-12-21)22-11-20-15-34(6)33-25(20)24(30)26(22)39-16-38-7/h8-12,15,17-18H,13-14,16H2,1-7H3/t17-,18+
InChIKeyHZMFKFRGCBPTBV-HDICACEKSA-N
XLogP5.14
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze Tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of Tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 168978921) is tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for Tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for Tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate is COCOc1c(-c2ccc3cc(N4C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)cnc3n2)cc2cn(C)nc2c1F.
What is the InChIKey of Tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is HZMFKFRGCBPTBV-HDICACEKSA-N. The full InChI is InChI=1S/C29H35FN6O4/c1-17-13-35(14-18(2)36(17)28(37)40-29(3,4)5)21-10-19-8-9-23(32-27(19)31-12-21)22-11-20-15-34(6)33-25(20)24(30)26(22)39-16-38-7/h8-12,15,17-18H,13-14,16H2,1-7H3/t17-,18+.
What are the key properties of Tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate?
Tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 550.64 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 168978921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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