tert-butyl (2R,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2-methylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate

C30H36FN5O4 — CID 168977509

IUPACtert-butyl (2R,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2-methylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCOCOc1cc2nn(C)cc2cc1-c1ccc2cc(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)cc(F)c2n1
InChIInChI=1S/C30H36FN5O4/c1-18-14-35(15-19(2)36(18)29(37)40-30(3,4)5)22-10-20-8-9-25(32-28(20)24(31)12-22)23-11-21-16-34(6)33-26(21)13-27(23)39-17-38-7/h8-13,16,18-19H,14-15,17H2,1-7H3/t18-,19+
InChIKeyICDVHZQITXUPKQ-KDURUIRLSA-N
MW549.65 g/mol
LogP5.74
Rot. Bonds5

About tert-butyl (2R,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2-methylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2R,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2-methylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 168977509) has the molecular formula C30H36FN5O4 and a molecular weight of 549.65 g/mol. Its IUPAC name is tert-butyl (2R,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2-methylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2-methylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID168977509
Molecular FormulaC30H36FN5O4
Molecular Weight549.65 g/mol
Exact Mass549.28
IUPAC Nametert-butyl (2R,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2-methylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCOCOc1cc2nn(C)cc2cc1-c1ccc2cc(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)cc(F)c2n1
InChIInChI=1S/C30H36FN5O4/c1-18-14-35(15-19(2)36(18)29(37)40-30(3,4)5)22-10-20-8-9-25(32-28(20)24(31)12-22)23-11-21-16-34(6)33-26(21)13-27(23)39-17-38-7/h8-13,16,18-19H,14-15,17H2,1-7H3/t18-,19+
InChIKeyICDVHZQITXUPKQ-KDURUIRLSA-N
XLogP5.74
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168978237
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
tert-butyl 2-ethyl-4-[6-[6-(methoxymethoxy)-2-methylindazol-5-yl]-1,5-naphthyridin-2-yl]piperazine-1-carboxylate
CID 169082148
tert-butyl (2S,6R)-4-[6-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]pyrido[2,3-b]pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168978776
tert-butyl 7-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 168977836
tert-butyl 4-[5-[6-(methoxymethoxy)-2-methylindazol-5-yl]pyrazolo[4,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 168902520
tert-butyl 7-[6-[6-(methoxymethoxy)-2-methylindazol-5-yl]-1,5-naphthyridin-2-yl]-4-azaspiro[2.5]oct-6-ene-4-carboxylate
CID 168978029
5-[6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinolin-2-yl]-2,7-dimethylindazol-6-ol
CID 168978120
tert-butyl (2S,6S)-4-[5-cyclopropyl-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168978963
tert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate
CID 168978822
tert-butyl 3-[6-[2-(methoxymethoxy)-4-(2-methylindazol-5-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate
CID 168895317
ethyl 2-[4-amino-2-(methoxymethoxy)-5-(methyliminomethyl)phenyl]-6-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-4-carboxylate
CID 177078848

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2-methylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2-methylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 168977509) is tert-butyl (2R,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2-methylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2-methylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2-methylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate is COCOc1cc2nn(C)cc2cc1-c1ccc2cc(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)cc(F)c2n1.
What is the InChIKey of tert-butyl (2R,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2-methylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is ICDVHZQITXUPKQ-KDURUIRLSA-N. The full InChI is InChI=1S/C30H36FN5O4/c1-18-14-35(15-19(2)36(18)29(37)40-30(3,4)5)22-10-20-8-9-25(32-28(20)24(31)12-22)23-11-21-16-34(6)33-26(21)13-27(23)39-17-38-7/h8-13,16,18-19H,14-15,17H2,1-7H3/t18-,19+.
What are the key properties of tert-butyl (2R,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2-methylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2-methylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 549.65 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2-methylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 168977509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).