tert-butyl N-[4-[[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]amino]-4-oxobutyl]carbamate

C25H31N3O5 — CID 123811372

About tert-butyl N-[4-[[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]amino]-4-oxobutyl]carbamate

tert-butyl N-[4-[[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]amino]-4-oxobutyl]carbamate (PubChem CID 123811372) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]amino]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]amino]-4-oxobutyl]carbamate
• PubChem CID: 123811372
• Molecular Formula: C25H31N3O5
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.23
• IUPAC Name: tert-butyl N-[4-[[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]amino]-4-oxobutyl]carbamate
• SMILES: Cc1ccc(Oc2ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cn2)c2c1OCC21CC1
• InChI: InChI=1S/C25H31N3O5/c1-16-7-9-18(21-22(16)31-15-25(21)11-12-25)32-20-10-8-17(14-27-20)28-19(29)6-5-13-26-23(30)33-24(2,3)4/h7-10,14H,5-6,11-13,15H2,1-4H3,(H,26,30)(H,28,29)
• InChIKey: DIEYATOWDYCMMQ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]amino]-4-oxobutyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]amino]-4-oxobutyl]carbamate (CID 123811372) is tert-butyl N-[4-[[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]amino]-4-oxobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]amino]-4-oxobutyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]amino]-4-oxobutyl]carbamate is Cc1ccc(Oc2ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cn2)c2c1OCC21CC1.

What is the InChIKey of tert-butyl N-[4-[[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]amino]-4-oxobutyl]carbamate?

The InChIKey is DIEYATOWDYCMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-16-7-9-18(21-22(16)31-15-25(21)11-12-25)32-20-10-8-17(14-27-20)28-19(29)6-5-13-26-23(30)33-24(2,3)4/h7-10,14H,5-6,11-13,15H2,1-4H3,(H,26,30)(H,28,29).

What are the key properties of tert-butyl N-[4-[[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]amino]-4-oxobutyl]carbamate?

tert-butyl N-[4-[[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]amino]-4-oxobutyl]carbamate has a molecular weight of 453.54 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 123811372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).