tert-butyl N-[5-[[[5-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

C29H33ClN6O5 — CID 138658611

IUPACtert-butyl N-[5-[[[5-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1nnc(Cc2cc(C(C)(C)O)c3ncc(Cl)cc3c2)o1
InChIInChI=1S/C29H33ClN6O5/c1-15-8-22(34-27(38)41-28(3,4)5)33-16(2)20(15)14-32-25(37)26-36-35-23(40-26)11-17-9-18-12-19(30)13-31-24(18)21(10-17)29(6,7)39/h8-10,12-13,39H,11,14H2,1-7H3,(H,32,37)(H,33,34,38)
InChIKeyXUUFLKBCDDENIR-UHFFFAOYSA-N
MW581.07 g/mol
LogP5.38
Rot. Bonds7

About tert-butyl N-[5-[[[5-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[[5-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 138658611) has the molecular formula C29H33ClN6O5 and a molecular weight of 581.07 g/mol. Its IUPAC name is tert-butyl N-[5-[[[5-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[[5-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
PubChem CID138658611
Molecular FormulaC29H33ClN6O5
Molecular Weight581.07 g/mol
Exact Mass580.22
IUPAC Nametert-butyl N-[5-[[[5-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1nnc(Cc2cc(C(C)(C)O)c3ncc(Cl)cc3c2)o1
InChIInChI=1S/C29H33ClN6O5/c1-15-8-22(34-27(38)41-28(3,4)5)33-16(2)20(15)14-32-25(37)26-36-35-23(40-26)11-17-9-18-12-19(30)13-31-24(18)21(10-17)29(6,7)39/h8-10,12-13,39H,11,14H2,1-7H3,(H,32,37)(H,33,34,38)
InChIKeyXUUFLKBCDDENIR-UHFFFAOYSA-N
XLogP5.38
TPSA152.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.07
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[5-[[[5-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[5-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[[5-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 138658611) is tert-butyl N-[5-[[[5-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[[5-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[[5-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1nnc(Cc2cc(C(C)(C)O)c3ncc(Cl)cc3c2)o1.
What is the InChIKey of tert-butyl N-[5-[[[5-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The InChIKey is XUUFLKBCDDENIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O5/c1-15-8-22(34-27(38)41-28(3,4)5)33-16(2)20(15)14-32-25(37)26-36-35-23(40-26)11-17-9-18-12-19(30)13-31-24(18)21(10-17)29(6,7)39/h8-10,12-13,39H,11,14H2,1-7H3,(H,32,37)(H,33,34,38).
What are the key properties of tert-butyl N-[5-[[[5-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
tert-butyl N-[5-[[[5-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 581.07 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[[5-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 138658611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).