4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6-methylpyridine-2-carbonitrile

C27H25N5O4S — CID 168844140

About 4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6-methylpyridine-2-carbonitrile

4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6-methylpyridine-2-carbonitrile (PubChem CID 168844140) has the molecular formula C27H25N5O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is 4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6-methylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6-methylpyridine-2-carbonitrile
• PubChem CID: 168844140
• Molecular Formula: C27H25N5O4S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.16
• IUPAC Name: 4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6-methylpyridine-2-carbonitrile
• SMILES: Cc1nc(C#N)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1CC[C@H](O)C1
• InChI: InChI=1S/C27H25N5O4S/c1-13-20(24(34)31-7-5-15(33)11-31)18(8-14(10-28)30-13)17-4-6-29-19-9-16(37-23(17)19)12-32-25(35)21-22(26(32)36)27(21,2)3/h4,6,8-9,15,21-22,33H,5,7,11-12H2,1-3H3/t15-,21?,22?/m0/s1
• InChIKey: UTKAVRYNAWRXIO-NYMDZQDESA-N
• XLogP: 2.89
• TPSA: 127.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6-methylpyridine-2-carbonitrile?

The IUPAC name of 4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6-methylpyridine-2-carbonitrile (CID 168844140) is 4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6-methylpyridine-2-carbonitrile.

What is the SMILES notation for 4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6-methylpyridine-2-carbonitrile?

The canonical SMILES for 4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6-methylpyridine-2-carbonitrile is Cc1nc(C#N)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1CC[C@H](O)C1.

What is the InChIKey of 4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6-methylpyridine-2-carbonitrile?

The InChIKey is UTKAVRYNAWRXIO-NYMDZQDESA-N. The full InChI is InChI=1S/C27H25N5O4S/c1-13-20(24(34)31-7-5-15(33)11-31)18(8-14(10-28)30-13)17-4-6-29-19-9-16(37-23(17)19)12-32-25(35)21-22(26(32)36)27(21,2)3/h4,6,8-9,15,21-22,33H,5,7,11-12H2,1-3H3/t15-,21?,22?/m0/s1.

What are the key properties of 4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6-methylpyridine-2-carbonitrile?

4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6-methylpyridine-2-carbonitrile has a molecular weight of 515.60 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6-methylpyridine-2-carbonitrile is sourced from PubChem (CID 168844140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).