3-(3,4-dimethylphenyl)sulfonyl-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one

C35H45N3O4S — CID 110066378

About 3-(3,4-dimethylphenyl)sulfonyl-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one

3-(3,4-dimethylphenyl)sulfonyl-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one (PubChem CID 110066378) has the molecular formula C35H45N3O4S and a molecular weight of 603.83 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfonyl-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3,4-dimethylphenyl)sulfonyl-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one
• PubChem CID: 110066378
• Molecular Formula: C35H45N3O4S
• Molecular Weight: 603.83 g/mol
• Exact Mass: 603.31
• IUPAC Name: 3-(3,4-dimethylphenyl)sulfonyl-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one
• SMILES: Cc1ccc(S(=O)(=O)CCC(=O)N2CCC3(CCCCc4ccccc4OCCN(Cc4ccncc4)C3)CC2)cc1C
• InChI: InChI=1S/C35H45N3O4S/c1-28-10-11-32(25-29(28)2)43(40,41)24-14-34(39)38-20-16-35(17-21-38)15-6-5-8-31-7-3-4-9-33(31)42-23-22-37(27-35)26-30-12-18-36-19-13-30/h3-4,7,9-13,18-19,25H,5-6,8,14-17,20-24,26-27H2,1-2H3
• InChIKey: MNIWPPKWYDUNLF-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 79.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.83
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one?

The IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one (CID 110066378) is 3-(3,4-dimethylphenyl)sulfonyl-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one.

What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfonyl-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one?

The canonical SMILES for 3-(3,4-dimethylphenyl)sulfonyl-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one is Cc1ccc(S(=O)(=O)CCC(=O)N2CCC3(CCCCc4ccccc4OCCN(Cc4ccncc4)C3)CC2)cc1C.

What is the InChIKey of 3-(3,4-dimethylphenyl)sulfonyl-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one?

The InChIKey is MNIWPPKWYDUNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O4S/c1-28-10-11-32(25-29(28)2)43(40,41)24-14-34(39)38-20-16-35(17-21-38)15-6-5-8-31-7-3-4-9-33(31)42-23-22-37(27-35)26-30-12-18-36-19-13-30/h3-4,7,9-13,18-19,25H,5-6,8,14-17,20-24,26-27H2,1-2H3.

What are the key properties of 3-(3,4-dimethylphenyl)sulfonyl-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one?

3-(3,4-dimethylphenyl)sulfonyl-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one has a molecular weight of 603.83 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethylphenyl)sulfonyl-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one is sourced from PubChem (CID 110066378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).