3-[2-[3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one

C33H40N4O2S — CID 68776019

About 3-[2-[3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one

3-[2-[3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 68776019) has the molecular formula C33H40N4O2S and a molecular weight of 556.78 g/mol. Its IUPAC name is 3-[2-[3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

• Compound Name: 3-[2-[3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
• PubChem CID: 68776019
• Molecular Formula: C33H40N4O2S
• Molecular Weight: 556.78 g/mol
• Exact Mass: 556.29
• IUPAC Name: 3-[2-[3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
• SMILES: CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cccc(CN5C6CCC5CC(N)C6)c4)c3)c2C1
• InChI: InChI=1S/C33H40N4O2S/c1-33(2)18-27-30(32(36-10-12-39-13-11-36)40-31(27)29(38)19-33)23-8-9-35-28(15-23)22-5-3-4-21(14-22)20-37-25-6-7-26(37)17-24(34)16-25/h3-5,8-9,14-15,24-26H,6-7,10-13,16-20,34H2,1-2H3
• InChIKey: BESPBDBWAUSTNH-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 71.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.78
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?

The IUPAC name of 3-[2-[3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (CID 68776019) is 3-[2-[3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.

What is the SMILES notation for 3-[2-[3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?

The canonical SMILES for 3-[2-[3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cccc(CN5C6CCC5CC(N)C6)c4)c3)c2C1.

What is the InChIKey of 3-[2-[3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?

The InChIKey is BESPBDBWAUSTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O2S/c1-33(2)18-27-30(32(36-10-12-39-13-11-36)40-31(27)29(38)19-33)23-8-9-35-28(15-23)22-5-3-4-21(14-22)20-37-25-6-7-26(37)17-24(34)16-25/h3-5,8-9,14-15,24-26H,6-7,10-13,16-20,34H2,1-2H3.

What are the key properties of 3-[2-[3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?

3-[2-[3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one has a molecular weight of 556.78 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 68776019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).