(3R)-N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,6-dimethyl-3-pyridinyl]-N-iodopyrrolidine-3-carboxamide

C27H28IN5O3S — CID 170040163

About (3R)-N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,6-dimethyl-3-pyridinyl]-N-iodopyrrolidine-3-carboxamide

(3R)-N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,6-dimethyl-3-pyridinyl]-N-iodopyrrolidine-3-carboxamide (PubChem CID 170040163) has the molecular formula C27H28IN5O3S and a molecular weight of 629.52 g/mol. Its IUPAC name is (3R)-N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,6-dimethyl-3-pyridinyl]-N-iodopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,6-dimethyl-3-pyridinyl]-N-iodopyrrolidine-3-carboxamide
• PubChem CID: 170040163
• Molecular Formula: C27H28IN5O3S
• Molecular Weight: 629.52 g/mol
• Exact Mass: 629.10
• IUPAC Name: (3R)-N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,6-dimethyl-3-pyridinyl]-N-iodopyrrolidine-3-carboxamide
• SMILES: Cc1cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c(N(I)C(=O)[C@@H]2CCNC2)c(C)n1
• InChI: InChI=1S/C27H28IN5O3S/c1-13-9-18(22(14(2)31-13)33(28)24(34)15-5-7-29-11-15)17-6-8-30-19-10-16(37-23(17)19)12-32-25(35)20-21(26(32)36)27(20,3)4/h6,8-10,15,20-21,29H,5,7,11-12H2,1-4H3/t15-,20?,21?/m1/s1
• InChIKey: BLUGLFMSGVNHAL-TVRCVXMWSA-N
• XLogP: 4.41
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.52
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,6-dimethyl-3-pyridinyl]-N-iodopyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,6-dimethyl-3-pyridinyl]-N-iodopyrrolidine-3-carboxamide (CID 170040163) is (3R)-N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,6-dimethyl-3-pyridinyl]-N-iodopyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,6-dimethyl-3-pyridinyl]-N-iodopyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,6-dimethyl-3-pyridinyl]-N-iodopyrrolidine-3-carboxamide is Cc1cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c(N(I)C(=O)[C@@H]2CCNC2)c(C)n1.

What is the InChIKey of (3R)-N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,6-dimethyl-3-pyridinyl]-N-iodopyrrolidine-3-carboxamide?

The InChIKey is BLUGLFMSGVNHAL-TVRCVXMWSA-N. The full InChI is InChI=1S/C27H28IN5O3S/c1-13-9-18(22(14(2)31-13)33(28)24(34)15-5-7-29-11-15)17-6-8-30-19-10-16(37-23(17)19)12-32-25(35)20-21(26(32)36)27(20,3)4/h6,8-10,15,20-21,29H,5,7,11-12H2,1-4H3/t15-,20?,21?/m1/s1.

What are the key properties of (3R)-N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,6-dimethyl-3-pyridinyl]-N-iodopyrrolidine-3-carboxamide?

(3R)-N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,6-dimethyl-3-pyridinyl]-N-iodopyrrolidine-3-carboxamide has a molecular weight of 629.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2,6-dimethyl-3-pyridinyl]-N-iodopyrrolidine-3-carboxamide is sourced from PubChem (CID 170040163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).