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

C31H38N4O4 — CID 133071364

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

(4R)-1'-[3-(4-methoxyphenyl)-1-methylpyrazole-5-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 133071364) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is (4R)-1'-[3-(4-methoxyphenyl)-1-methylpyrazole-5-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: (4R)-1'-[3-(4-methoxyphenyl)-1-methylpyrazole-5-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• PubChem CID: 133071364
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: (4R)-1'-[3-(4-methoxyphenyl)-1-methylpyrazole-5-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• SMILES: COc1ccc(-c2cc(C(=O)N3CCC4(CCCCc5ccccc5OC[C@@H](C)NC4=O)CC3)n(C)n2)cc1
• InChI: InChI=1S/C31H38N4O4/c1-22-21-39-28-10-5-4-8-24(28)9-6-7-15-31(30(37)32-22)16-18-35(19-17-31)29(36)27-20-26(33-34(27)2)23-11-13-25(38-3)14-12-23/h4-5,8,10-14,20,22H,6-7,9,15-19,21H2,1-3H3,(H,32,37)/t22-/m1/s1
• InChIKey: HVRPDSQBCGQXSE-JOCHJYFZSA-N
• XLogP: 4.63
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4R)-1'-[3-(4-methoxyphenyl)-1-methylpyrazole-5-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 133071364) is (4R)-1'-[3-(4-methoxyphenyl)-1-methylpyrazole-5-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

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

The canonical SMILES for (4R)-1'-[3-(4-methoxyphenyl)-1-methylpyrazole-5-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is COc1ccc(-c2cc(C(=O)N3CCC4(CCCCc5ccccc5OC[C@@H](C)NC4=O)CC3)n(C)n2)cc1.

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

The InChIKey is HVRPDSQBCGQXSE-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-22-21-39-28-10-5-4-8-24(28)9-6-7-15-31(30(37)32-22)16-18-35(19-17-31)29(36)27-20-26(33-34(27)2)23-11-13-25(38-3)14-12-23/h4-5,8,10-14,20,22H,6-7,9,15-19,21H2,1-3H3,(H,32,37)/t22-/m1/s1.

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

(4R)-1'-[3-(4-methoxyphenyl)-1-methylpyrazole-5-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 530.67 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1'-[3-(4-methoxyphenyl)-1-methylpyrazole-5-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 133071364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).