2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-6-(phosphanylmethyl)-N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide

C27H30N5O3PS — CID 170039034

About 2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-6-(phosphanylmethyl)-N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide

2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-6-(phosphanylmethyl)-N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 170039034) has the molecular formula C27H30N5O3PS and a molecular weight of 535.61 g/mol. Its IUPAC name is 2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-6-(phosphanylmethyl)-N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-6-(phosphanylmethyl)-N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide
• PubChem CID: 170039034
• Molecular Formula: C27H30N5O3PS
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.18
• IUPAC Name: 2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-6-(phosphanylmethyl)-N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide
• SMILES: Cc1cc(CP)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N[C@H]1CCNC1
• InChI: InChI=1S/C27H30N5O3PS/c1-13-8-15(12-36)30-22(19(13)24(33)31-14-4-6-28-10-14)17-5-7-29-18-9-16(37-23(17)18)11-32-25(34)20-21(26(32)35)27(20,2)3/h5,7-9,14,20-21,28H,4,6,10-12,36H2,1-3H3,(H,31,33)/t14-,20?,21?/m0/s1
• InChIKey: FYBBVOBNVBWLTI-YJPTXTSQSA-N
• XLogP: 3.27
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-6-(phosphanylmethyl)-N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide (CID 170039034) is 2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-6-(phosphanylmethyl)-N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide.

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

The canonical SMILES for 2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-6-(phosphanylmethyl)-N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide is Cc1cc(CP)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N[C@H]1CCNC1.

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

The InChIKey is FYBBVOBNVBWLTI-YJPTXTSQSA-N. The full InChI is InChI=1S/C27H30N5O3PS/c1-13-8-15(12-36)30-22(19(13)24(33)31-14-4-6-28-10-14)17-5-7-29-18-9-16(37-23(17)18)11-32-25(34)20-21(26(32)35)27(20,2)3/h5,7-9,14,20-21,28H,4,6,10-12,36H2,1-3H3,(H,31,33)/t14-,20?,21?/m0/s1.

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

2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-6-(phosphanylmethyl)-N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 535.61 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-6-(phosphanylmethyl)-N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 170039034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).