(4R)-4-methyl-1'-[(4-pyrimidin-2-yloxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

C30H36N4O3 — CID 133067851

About (4R)-4-methyl-1'-[(4-pyrimidin-2-yloxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

(4R)-4-methyl-1'-[(4-pyrimidin-2-yloxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 133067851) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is (4R)-4-methyl-1'-[(4-pyrimidin-2-yloxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: (4R)-4-methyl-1'-[(4-pyrimidin-2-yloxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• PubChem CID: 133067851
• Molecular Formula: C30H36N4O3
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.28
• IUPAC Name: (4R)-4-methyl-1'-[(4-pyrimidin-2-yloxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• SMILES: C[C@@H]1COc2ccccc2CCCCC2(CCN(Cc3ccc(Oc4ncccn4)cc3)CC2)C(=O)N1
• InChI: InChI=1S/C30H36N4O3/c1-23-22-36-27-9-3-2-7-25(27)8-4-5-14-30(28(35)33-23)15-19-34(20-16-30)21-24-10-12-26(13-11-24)37-29-31-17-6-18-32-29/h2-3,6-7,9-13,17-18,23H,4-5,8,14-16,19-22H2,1H3,(H,33,35)/t23-/m1/s1
• InChIKey: IEJKWVQDCOURBK-HSZRJFAPSA-N
• XLogP: 5.16
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-1'-[(4-pyrimidin-2-yloxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The IUPAC name of (4R)-4-methyl-1'-[(4-pyrimidin-2-yloxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 133067851) is (4R)-4-methyl-1'-[(4-pyrimidin-2-yloxyphenyl)methyl]spiro[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)-4-methyl-1'-[(4-pyrimidin-2-yloxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The canonical SMILES for (4R)-4-methyl-1'-[(4-pyrimidin-2-yloxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is C[C@@H]1COc2ccccc2CCCCC2(CCN(Cc3ccc(Oc4ncccn4)cc3)CC2)C(=O)N1.

What is the InChIKey of (4R)-4-methyl-1'-[(4-pyrimidin-2-yloxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The InChIKey is IEJKWVQDCOURBK-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-23-22-36-27-9-3-2-7-25(27)8-4-5-14-30(28(35)33-23)15-19-34(20-16-30)21-24-10-12-26(13-11-24)37-29-31-17-6-18-32-29/h2-3,6-7,9-13,17-18,23H,4-5,8,14-16,19-22H2,1H3,(H,33,35)/t23-/m1/s1.

What are the key properties of (4R)-4-methyl-1'-[(4-pyrimidin-2-yloxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

(4R)-4-methyl-1'-[(4-pyrimidin-2-yloxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 500.64 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-methyl-1'-[(4-pyrimidin-2-yloxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 133067851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).