tert-butyl N-[5-[[1-[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazol-2-yl]ethenylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

C28H31ClN6O2 — CID 134178549

About tert-butyl N-[5-[[1-[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazol-2-yl]ethenylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[1-[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazol-2-yl]ethenylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 134178549) has the molecular formula C28H31ClN6O2 and a molecular weight of 519.05 g/mol. Its IUPAC name is tert-butyl N-[5-[[1-[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazol-2-yl]ethenylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[1-[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazol-2-yl]ethenylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• PubChem CID: 134178549
• Molecular Formula: C28H31ClN6O2
• Molecular Weight: 519.05 g/mol
• Exact Mass: 518.22
• IUPAC Name: tert-butyl N-[5-[[1-[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazol-2-yl]ethenylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• SMILES: C=C(NCc1c(C)cc(NC(=O)OC(C)(C)C)nc1C)c1ncc(Cc2ccc3ncc(Cl)cc3c2)[nH]1
• InChI: InChI=1S/C28H31ClN6O2/c1-16-9-25(35-27(36)37-28(4,5)6)33-17(2)23(16)15-30-18(3)26-32-14-22(34-26)11-19-7-8-24-20(10-19)12-21(29)13-31-24/h7-10,12-14,30H,3,11,15H2,1-2,4-6H3,(H,32,34)(H,33,35,36)
• InChIKey: VVDJPTCVBRWHSJ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.05
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[1-[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazol-2-yl]ethenylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[1-[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazol-2-yl]ethenylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 134178549) is tert-butyl N-[5-[[1-[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazol-2-yl]ethenylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[1-[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazol-2-yl]ethenylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[1-[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazol-2-yl]ethenylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is C=C(NCc1c(C)cc(NC(=O)OC(C)(C)C)nc1C)c1ncc(Cc2ccc3ncc(Cl)cc3c2)[nH]1.

What is the InChIKey of tert-butyl N-[5-[[1-[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazol-2-yl]ethenylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The InChIKey is VVDJPTCVBRWHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O2/c1-16-9-25(35-27(36)37-28(4,5)6)33-17(2)23(16)15-30-18(3)26-32-14-22(34-26)11-19-7-8-24-20(10-19)12-21(29)13-31-24/h7-10,12-14,30H,3,11,15H2,1-2,4-6H3,(H,32,34)(H,33,35,36).

What are the key properties of tert-butyl N-[5-[[1-[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazol-2-yl]ethenylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

tert-butyl N-[5-[[1-[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazol-2-yl]ethenylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 519.05 g/mol, XLogP of 6.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[1-[5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazol-2-yl]ethenylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 134178549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).