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

C29H35ClN6O4 — CID 155129241

About tert-butyl N-[5-[[[5-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-1,3,4-oxadiazol-2-yl]methylamino]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-oxadiazol-2-yl]methylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 155129241) has the molecular formula C29H35ClN6O4 and a molecular weight of 567.09 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-oxadiazol-2-yl]methylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[[5-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-1,3,4-oxadiazol-2-yl]methylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• PubChem CID: 155129241
• Molecular Formula: C29H35ClN6O4
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.24
• IUPAC Name: tert-butyl N-[5-[[[5-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-1,3,4-oxadiazol-2-yl]methylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• SMILES: Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNCc1nnc(Cc2cc(C(C)(C)O)c3ncc(Cl)cc3c2)o1
• InChI: InChI=1S/C29H35ClN6O4/c1-16-8-23(34-27(37)40-28(3,4)5)33-17(2)21(16)14-31-15-25-36-35-24(39-25)11-18-9-19-12-20(30)13-32-26(19)22(10-18)29(6,7)38/h8-10,12-13,31,38H,11,14-15H2,1-7H3,(H,33,34,37)
• InChIKey: ULIJFGFHYGBYTB-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 135.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-oxadiazol-2-yl]methylamino]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-oxadiazol-2-yl]methylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 155129241) is tert-butyl N-[5-[[[5-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-1,3,4-oxadiazol-2-yl]methylamino]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-oxadiazol-2-yl]methylamino]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-oxadiazol-2-yl]methylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNCc1nnc(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-oxadiazol-2-yl]methylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The InChIKey is ULIJFGFHYGBYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O4/c1-16-8-23(34-27(37)40-28(3,4)5)33-17(2)21(16)14-31-15-25-36-35-24(39-25)11-18-9-19-12-20(30)13-32-26(19)22(10-18)29(6,7)38/h8-10,12-13,31,38H,11,14-15H2,1-7H3,(H,33,34,37).

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-oxadiazol-2-yl]methylamino]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-oxadiazol-2-yl]methylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 567.09 g/mol, XLogP of 5.74, 8 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-oxadiazol-2-yl]methylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 155129241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).