4'-[5-(4-methoxyphenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

C32H40N4O5 — CID 133070796

About 4'-[5-(4-methoxyphenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

4'-[5-(4-methoxyphenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 133070796) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is 4'-[5-(4-methoxyphenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

Molecular Properties

• Compound Name: 4'-[5-(4-methoxyphenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• PubChem CID: 133070796
• Molecular Formula: C32H40N4O5
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.30
• IUPAC Name: 4'-[5-(4-methoxyphenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• SMILES: COc1ccc(-c2cc(C(=O)N3CCOC4(CCCCc5ccccc5OCCN(C(C)C)C4=O)C3)nn2C)cc1
• InChI: InChI=1S/C32H40N4O5/c1-23(2)36-18-19-40-29-11-6-5-9-25(29)10-7-8-16-32(31(36)38)22-35(17-20-41-32)30(37)27-21-28(34(3)33-27)24-12-14-26(39-4)15-13-24/h5-6,9,11-15,21,23H,7-8,10,16-20,22H2,1-4H3
• InChIKey: GDUGTMLVBJUPOW-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 86.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4'-[5-(4-methoxyphenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The IUPAC name of 4'-[5-(4-methoxyphenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 133070796) is 4'-[5-(4-methoxyphenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

What is the SMILES notation for 4'-[5-(4-methoxyphenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The canonical SMILES for 4'-[5-(4-methoxyphenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is COc1ccc(-c2cc(C(=O)N3CCOC4(CCCCc5ccccc5OCCN(C(C)C)C4=O)C3)nn2C)cc1.

What is the InChIKey of 4'-[5-(4-methoxyphenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The InChIKey is GDUGTMLVBJUPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-23(2)36-18-19-40-29-11-6-5-9-25(29)10-7-8-16-32(31(36)38)22-35(17-20-41-32)30(37)27-21-28(34(3)33-27)24-12-14-26(39-4)15-13-24/h5-6,9,11-15,21,23H,7-8,10,16-20,22H2,1-4H3.

What are the key properties of 4'-[5-(4-methoxyphenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

4'-[5-(4-methoxyphenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one has a molecular weight of 560.70 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[5-(4-methoxyphenyl)-1-methylpyrazole-3-carbonyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is sourced from PubChem (CID 133070796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).