tert-butyl 6-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C29H29N3O6 — CID 168938801

About tert-butyl 6-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 168938801) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is tert-butyl 6-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 168938801
• Molecular Formula: C29H29N3O6
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.21
• IUPAC Name: tert-butyl 6-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• SMILES: COC(=O)c1ccc(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)cc1C#CCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C29H29N3O6/c1-28(2,3)38-27(36)31-17-29(18-31)15-30(16-29)20-11-12-21(26(35)37-4)19(14-20)8-7-13-32-24(33)22-9-5-6-10-23(22)25(32)34/h5-6,9-12,14H,13,15-18H2,1-4H3
• InChIKey: HLQRRHMLJQEZPZ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 96.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 168938801) is tert-butyl 6-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is COC(=O)c1ccc(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)cc1C#CCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of tert-butyl 6-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The InChIKey is HLQRRHMLJQEZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6/c1-28(2,3)38-27(36)31-17-29(18-31)15-30(16-29)20-11-12-21(26(35)37-4)19(14-20)8-7-13-32-24(33)22-9-5-6-10-23(22)25(32)34/h5-6,9-12,14H,13,15-18H2,1-4H3.

What are the key properties of tert-butyl 6-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 515.57 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 168938801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).