(E)-2-[3-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile

C30H33N5O4S — CID 170620525

About (E)-2-[3-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile

(E)-2-[3-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 170620525) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is (E)-2-[3-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[3-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 170620525
• Molecular Formula: C30H33N5O4S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.23
• IUPAC Name: (E)-2-[3-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CC2CCC(C1)N2C(=O)/C(C#N)=C/c1nccs1
• InChI: InChI=1S/C30H33N5O4S/c1-18-19(2)29(36)33(3)16-24(18)20-10-26(38-4)25(27(11-20)39-5)17-34-14-22-6-7-23(15-34)35(22)30(37)21(13-31)12-28-32-8-9-40-28/h8-12,16,22-23H,6-7,14-15,17H2,1-5H3/b21-12+
• InChIKey: YQRVPVSLURSFFD-CIAFOILYSA-N
• XLogP: 3.93
• TPSA: 100.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-2-[3-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile (CID 170620525) is (E)-2-[3-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-2-[3-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-2-[3-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile is COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CC2CCC(C1)N2C(=O)/C(C#N)=C/c1nccs1.

What is the InChIKey of (E)-2-[3-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is YQRVPVSLURSFFD-CIAFOILYSA-N. The full InChI is InChI=1S/C30H33N5O4S/c1-18-19(2)29(36)33(3)16-24(18)20-10-26(38-4)25(27(11-20)39-5)17-34-14-22-6-7-23(15-34)35(22)30(37)21(13-31)12-28-32-8-9-40-28/h8-12,16,22-23H,6-7,14-15,17H2,1-5H3/b21-12+.

What are the key properties of (E)-2-[3-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile?

(E)-2-[3-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 559.69 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[3-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 170620525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).