3-N-(2-tert-butyl-6-methylphenyl)-8-N-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide

C27H33ClN4O3 — CID 16665564

About 3-N-(2-tert-butyl-6-methylphenyl)-8-N-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide

3-N-(2-tert-butyl-6-methylphenyl)-8-N-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide (PubChem CID 16665564) has the molecular formula C27H33ClN4O3 and a molecular weight of 497.04 g/mol. Its IUPAC name is 3-N-(2-tert-butyl-6-methylphenyl)-8-N-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(2-tert-butyl-6-methylphenyl)-8-N-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide
• PubChem CID: 16665564
• Molecular Formula: C27H33ClN4O3
• Molecular Weight: 497.04 g/mol
• Exact Mass: 496.22
• IUPAC Name: 3-N-(2-tert-butyl-6-methylphenyl)-8-N-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide
• SMILES: Cc1cccc(C(C)(C)C)c1NC(=O)C1=NOC2(CCN(C(=O)NCc3ccc(Cl)cc3)CC2)C1
• InChI: InChI=1S/C27H33ClN4O3/c1-18-6-5-7-21(26(2,3)4)23(18)30-24(33)22-16-27(35-31-22)12-14-32(15-13-27)25(34)29-17-19-8-10-20(28)11-9-19/h5-11H,12-17H2,1-4H3,(H,29,34)(H,30,33)
• InChIKey: PZYUMGBGBDMVGW-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.04
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-tert-butyl-6-methylphenyl)-8-N-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide?

The IUPAC name of 3-N-(2-tert-butyl-6-methylphenyl)-8-N-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide (CID 16665564) is 3-N-(2-tert-butyl-6-methylphenyl)-8-N-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide.

What is the SMILES notation for 3-N-(2-tert-butyl-6-methylphenyl)-8-N-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide?

The canonical SMILES for 3-N-(2-tert-butyl-6-methylphenyl)-8-N-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide is Cc1cccc(C(C)(C)C)c1NC(=O)C1=NOC2(CCN(C(=O)NCc3ccc(Cl)cc3)CC2)C1.

What is the InChIKey of 3-N-(2-tert-butyl-6-methylphenyl)-8-N-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide?

The InChIKey is PZYUMGBGBDMVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O3/c1-18-6-5-7-21(26(2,3)4)23(18)30-24(33)22-16-27(35-31-22)12-14-32(15-13-27)25(34)29-17-19-8-10-20(28)11-9-19/h5-11H,12-17H2,1-4H3,(H,29,34)(H,30,33).

What are the key properties of 3-N-(2-tert-butyl-6-methylphenyl)-8-N-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide?

3-N-(2-tert-butyl-6-methylphenyl)-8-N-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide has a molecular weight of 497.04 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(2-tert-butyl-6-methylphenyl)-8-N-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide is sourced from PubChem (CID 16665564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).