tert-butyl 2-[(1S,3R,5R)-3-methyl-5-[3-[2-oxo-2-(3-prop-1-en-2-ylfuro[3,2-b]pyridin-5-yl)ethyl]-4-pyridinyl]cyclohexyl]acetate

C30H36N2O4 — CID 158515980

About tert-butyl 2-[(1S,3R,5R)-3-methyl-5-[3-[2-oxo-2-(3-prop-1-en-2-ylfuro[3,2-b]pyridin-5-yl)ethyl]-4-pyridinyl]cyclohexyl]acetate

tert-butyl 2-[(1S,3R,5R)-3-methyl-5-[3-[2-oxo-2-(3-prop-1-en-2-ylfuro[3,2-b]pyridin-5-yl)ethyl]-4-pyridinyl]cyclohexyl]acetate (PubChem CID 158515980) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl 2-[(1S,3R,5R)-3-methyl-5-[3-[2-oxo-2-(3-prop-1-en-2-ylfuro[3,2-b]pyridin-5-yl)ethyl]-4-pyridinyl]cyclohexyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1S,3R,5R)-3-methyl-5-[3-[2-oxo-2-(3-prop-1-en-2-ylfuro[3,2-b]pyridin-5-yl)ethyl]-4-pyridinyl]cyclohexyl]acetate
• PubChem CID: 158515980
• Molecular Formula: C30H36N2O4
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.27
• IUPAC Name: tert-butyl 2-[(1S,3R,5R)-3-methyl-5-[3-[2-oxo-2-(3-prop-1-en-2-ylfuro[3,2-b]pyridin-5-yl)ethyl]-4-pyridinyl]cyclohexyl]acetate
• SMILES: C=C(C)c1coc2ccc(C(=O)Cc3cnccc3[C@@H]3C[C@H](C)C[C@H](CC(=O)OC(C)(C)C)C3)nc12
• InChI: InChI=1S/C30H36N2O4/c1-18(2)24-17-35-27-8-7-25(32-29(24)27)26(33)15-22-16-31-10-9-23(22)21-12-19(3)11-20(13-21)14-28(34)36-30(4,5)6/h7-10,16-17,19-21H,1,11-15H2,2-6H3/t19-,20+,21-/m1/s1
• InChIKey: HLPZTGFHCSALJE-QHAWAJNXSA-N
• XLogP: 6.93
• TPSA: 82.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,3R,5R)-3-methyl-5-[3-[2-oxo-2-(3-prop-1-en-2-ylfuro[3,2-b]pyridin-5-yl)ethyl]-4-pyridinyl]cyclohexyl]acetate?

The IUPAC name of tert-butyl 2-[(1S,3R,5R)-3-methyl-5-[3-[2-oxo-2-(3-prop-1-en-2-ylfuro[3,2-b]pyridin-5-yl)ethyl]-4-pyridinyl]cyclohexyl]acetate (CID 158515980) is tert-butyl 2-[(1S,3R,5R)-3-methyl-5-[3-[2-oxo-2-(3-prop-1-en-2-ylfuro[3,2-b]pyridin-5-yl)ethyl]-4-pyridinyl]cyclohexyl]acetate.

What is the SMILES notation for tert-butyl 2-[(1S,3R,5R)-3-methyl-5-[3-[2-oxo-2-(3-prop-1-en-2-ylfuro[3,2-b]pyridin-5-yl)ethyl]-4-pyridinyl]cyclohexyl]acetate?

The canonical SMILES for tert-butyl 2-[(1S,3R,5R)-3-methyl-5-[3-[2-oxo-2-(3-prop-1-en-2-ylfuro[3,2-b]pyridin-5-yl)ethyl]-4-pyridinyl]cyclohexyl]acetate is C=C(C)c1coc2ccc(C(=O)Cc3cnccc3[C@@H]3C[C@H](C)C[C@H](CC(=O)OC(C)(C)C)C3)nc12.

What is the InChIKey of tert-butyl 2-[(1S,3R,5R)-3-methyl-5-[3-[2-oxo-2-(3-prop-1-en-2-ylfuro[3,2-b]pyridin-5-yl)ethyl]-4-pyridinyl]cyclohexyl]acetate?

The InChIKey is HLPZTGFHCSALJE-QHAWAJNXSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-18(2)24-17-35-27-8-7-25(32-29(24)27)26(33)15-22-16-31-10-9-23(22)21-12-19(3)11-20(13-21)14-28(34)36-30(4,5)6/h7-10,16-17,19-21H,1,11-15H2,2-6H3/t19-,20+,21-/m1/s1.

What are the key properties of tert-butyl 2-[(1S,3R,5R)-3-methyl-5-[3-[2-oxo-2-(3-prop-1-en-2-ylfuro[3,2-b]pyridin-5-yl)ethyl]-4-pyridinyl]cyclohexyl]acetate?

tert-butyl 2-[(1S,3R,5R)-3-methyl-5-[3-[2-oxo-2-(3-prop-1-en-2-ylfuro[3,2-b]pyridin-5-yl)ethyl]-4-pyridinyl]cyclohexyl]acetate has a molecular weight of 488.63 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,3R,5R)-3-methyl-5-[3-[2-oxo-2-(3-prop-1-en-2-ylfuro[3,2-b]pyridin-5-yl)ethyl]-4-pyridinyl]cyclohexyl]acetate is sourced from PubChem (CID 158515980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).