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

C30H33ClN6O5 — CID 134178140

About tert-butyl N-[5-[[[5-[[3-chloro-8-(1-ethoxyethenyl)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-(1-ethoxyethenyl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 134178140) has the molecular formula C30H33ClN6O5 and a molecular weight of 593.08 g/mol. Its IUPAC name is tert-butyl N-[5-[[[5-[[3-chloro-8-(1-ethoxyethenyl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[[5-[[3-chloro-8-(1-ethoxyethenyl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• PubChem CID: 134178140
• Molecular Formula: C30H33ClN6O5
• Molecular Weight: 593.08 g/mol
• Exact Mass: 592.22
• IUPAC Name: tert-butyl N-[5-[[[5-[[3-chloro-8-(1-ethoxyethenyl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• SMILES: C=C(OCC)c1cc(Cc2nnc(C(=O)NCc3c(C)cc(NC(=O)OC(C)(C)C)nc3C)o2)cc2cc(Cl)cnc12
• InChI: InChI=1S/C30H33ClN6O5/c1-8-40-18(4)22-11-19(10-20-13-21(31)14-32-26(20)22)12-25-36-37-28(41-25)27(38)33-15-23-16(2)9-24(34-17(23)3)35-29(39)42-30(5,6)7/h9-11,13-14H,4,8,12,15H2,1-3,5-7H3,(H,33,38)(H,34,35,39)
• InChIKey: YGTBWMMMFGEEIY-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 141.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.08
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[5-[[3-chloro-8-(1-ethoxyethenyl)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-(1-ethoxyethenyl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 134178140) is tert-butyl N-[5-[[[5-[[3-chloro-8-(1-ethoxyethenyl)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-(1-ethoxyethenyl)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-(1-ethoxyethenyl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is C=C(OCC)c1cc(Cc2nnc(C(=O)NCc3c(C)cc(NC(=O)OC(C)(C)C)nc3C)o2)cc2cc(Cl)cnc12.

What is the InChIKey of tert-butyl N-[5-[[[5-[[3-chloro-8-(1-ethoxyethenyl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The InChIKey is YGTBWMMMFGEEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O5/c1-8-40-18(4)22-11-19(10-20-13-21(31)14-32-26(20)22)12-25-36-37-28(41-25)27(38)33-15-23-16(2)9-24(34-17(23)3)35-29(39)42-30(5,6)7/h9-11,13-14H,4,8,12,15H2,1-3,5-7H3,(H,33,38)(H,34,35,39).

What are the key properties of tert-butyl N-[5-[[[5-[[3-chloro-8-(1-ethoxyethenyl)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-(1-ethoxyethenyl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 593.08 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 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-(1-ethoxyethenyl)quinolin-6-yl]methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 134178140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).