tert-butyl 7-[1-[[3-[1-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate

C40H43N9O4 — CID 166352100

IUPACtert-butyl 7-[1-[[3-[1-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate
SMILESCc1ccc2c(C(=O)N3CCC(c4cc(Cn5cc(-c6cccc7c6N(C(=O)OC(C)(C)C)CC7)nn5)on4)CC3)cc(-c3cnn(C)c3)nc2c1C
InChIInChI=1S/C40H43N9O4/c1-24-10-11-30-32(19-33(42-36(30)25(24)2)28-20-41-46(6)21-28)38(50)47-15-12-26(13-16-47)34-18-29(53-44-34)22-48-23-35(43-45-48)31-9-7-8-27-14-17-49(37(27)31)39(51)52-40(3,4)5/h7-11,18-21,23,26H,12-17,22H2,1-6H3
InChIKeyAULNFLXHJMUXQS-UHFFFAOYSA-N
MW713.84 g/mol
LogP6.86
Rot. Bonds6

About tert-butyl 7-[1-[[3-[1-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate

tert-butyl 7-[1-[[3-[1-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate (PubChem CID 166352100) has the molecular formula C40H43N9O4 and a molecular weight of 713.84 g/mol. Its IUPAC name is tert-butyl 7-[1-[[3-[1-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[1-[[3-[1-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate
PubChem CID166352100
Molecular FormulaC40H43N9O4
Molecular Weight713.84 g/mol
Exact Mass713.34
IUPAC Nametert-butyl 7-[1-[[3-[1-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate
SMILESCc1ccc2c(C(=O)N3CCC(c4cc(Cn5cc(-c6cccc7c6N(C(=O)OC(C)(C)C)CC7)nn5)on4)CC3)cc(-c3cnn(C)c3)nc2c1C
InChIInChI=1S/C40H43N9O4/c1-24-10-11-30-32(19-33(42-36(30)25(24)2)28-20-41-46(6)21-28)38(50)47-15-12-26(13-16-47)34-18-29(53-44-34)22-48-23-35(43-45-48)31-9-7-8-27-14-17-49(37(27)31)39(51)52-40(3,4)5/h7-11,18-21,23,26H,12-17,22H2,1-6H3
InChIKeyAULNFLXHJMUXQS-UHFFFAOYSA-N
XLogP6.86
TPSA137.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.84
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 7-[1-[[3-[1-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[1-[[3-[1-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 7-[1-[[3-[1-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate (CID 166352100) is tert-butyl 7-[1-[[3-[1-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[1-[[3-[1-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 7-[1-[[3-[1-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate is Cc1ccc2c(C(=O)N3CCC(c4cc(Cn5cc(-c6cccc7c6N(C(=O)OC(C)(C)C)CC7)nn5)on4)CC3)cc(-c3cnn(C)c3)nc2c1C.
What is the InChIKey of tert-butyl 7-[1-[[3-[1-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is AULNFLXHJMUXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N9O4/c1-24-10-11-30-32(19-33(42-36(30)25(24)2)28-20-41-46(6)21-28)38(50)47-15-12-26(13-16-47)34-18-29(53-44-34)22-48-23-35(43-45-48)31-9-7-8-27-14-17-49(37(27)31)39(51)52-40(3,4)5/h7-11,18-21,23,26H,12-17,22H2,1-6H3.
What are the key properties of tert-butyl 7-[1-[[3-[1-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 7-[1-[[3-[1-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 713.84 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[1-[[3-[1-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 166352100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).