N'-methyl-N-[3-methyl-5-[6-propan-2-yl-2-[2-(2-pyrrolidin-1-ylacetyl)-2-azaspiro[3.5]nonan-7-yl]-4H-thieno[3,2-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide

C31H42N6OS — CID 174351634

About N'-methyl-N-[3-methyl-5-[6-propan-2-yl-2-[2-(2-pyrrolidin-1-ylacetyl)-2-azaspiro[3.5]nonan-7-yl]-4H-thieno[3,2-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide

N'-methyl-N-[3-methyl-5-[6-propan-2-yl-2-[2-(2-pyrrolidin-1-ylacetyl)-2-azaspiro[3.5]nonan-7-yl]-4H-thieno[3,2-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide (PubChem CID 174351634) has the molecular formula C31H42N6OS and a molecular weight of 546.79 g/mol. Its IUPAC name is N'-methyl-N-[3-methyl-5-[6-propan-2-yl-2-[2-(2-pyrrolidin-1-ylacetyl)-2-azaspiro[3.5]nonan-7-yl]-4H-thieno[3,2-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide.

Molecular Properties

• Compound Name: N'-methyl-N-[3-methyl-5-[6-propan-2-yl-2-[2-(2-pyrrolidin-1-ylacetyl)-2-azaspiro[3.5]nonan-7-yl]-4H-thieno[3,2-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide
• PubChem CID: 174351634
• Molecular Formula: C31H42N6OS
• Molecular Weight: 546.79 g/mol
• Exact Mass: 546.31
• IUPAC Name: N'-methyl-N-[3-methyl-5-[6-propan-2-yl-2-[2-(2-pyrrolidin-1-ylacetyl)-2-azaspiro[3.5]nonan-7-yl]-4H-thieno[3,2-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide
• SMILES: C/N=C/Nc1ncc(-c2[nH]c3cc(C4CCC5(CC4)CN(C(=O)CN4CCCC4)C5)sc3c2C(C)C)cc1C
• InChI: InChI=1S/C31H42N6OS/c1-20(2)27-28(23-13-21(3)30(33-15-23)34-19-32-4)35-24-14-25(39-29(24)27)22-7-9-31(10-8-22)17-37(18-31)26(38)16-36-11-5-6-12-36/h13-15,19-20,22,35H,5-12,16-18H2,1-4H3,(H,32,33,34)
• InChIKey: KUGKBPVLQYGULA-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 76.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.79
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[3-methyl-5-[6-propan-2-yl-2-[2-(2-pyrrolidin-1-ylacetyl)-2-azaspiro[3.5]nonan-7-yl]-4H-thieno[3,2-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide?

The IUPAC name of N'-methyl-N-[3-methyl-5-[6-propan-2-yl-2-[2-(2-pyrrolidin-1-ylacetyl)-2-azaspiro[3.5]nonan-7-yl]-4H-thieno[3,2-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide (CID 174351634) is N'-methyl-N-[3-methyl-5-[6-propan-2-yl-2-[2-(2-pyrrolidin-1-ylacetyl)-2-azaspiro[3.5]nonan-7-yl]-4H-thieno[3,2-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide.

What is the SMILES notation for N'-methyl-N-[3-methyl-5-[6-propan-2-yl-2-[2-(2-pyrrolidin-1-ylacetyl)-2-azaspiro[3.5]nonan-7-yl]-4H-thieno[3,2-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide?

The canonical SMILES for N'-methyl-N-[3-methyl-5-[6-propan-2-yl-2-[2-(2-pyrrolidin-1-ylacetyl)-2-azaspiro[3.5]nonan-7-yl]-4H-thieno[3,2-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide is C/N=C/Nc1ncc(-c2[nH]c3cc(C4CCC5(CC4)CN(C(=O)CN4CCCC4)C5)sc3c2C(C)C)cc1C.

What is the InChIKey of N'-methyl-N-[3-methyl-5-[6-propan-2-yl-2-[2-(2-pyrrolidin-1-ylacetyl)-2-azaspiro[3.5]nonan-7-yl]-4H-thieno[3,2-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide?

The InChIKey is KUGKBPVLQYGULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6OS/c1-20(2)27-28(23-13-21(3)30(33-15-23)34-19-32-4)35-24-14-25(39-29(24)27)22-7-9-31(10-8-22)17-37(18-31)26(38)16-36-11-5-6-12-36/h13-15,19-20,22,35H,5-12,16-18H2,1-4H3,(H,32,33,34).

What are the key properties of N'-methyl-N-[3-methyl-5-[6-propan-2-yl-2-[2-(2-pyrrolidin-1-ylacetyl)-2-azaspiro[3.5]nonan-7-yl]-4H-thieno[3,2-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide?

N'-methyl-N-[3-methyl-5-[6-propan-2-yl-2-[2-(2-pyrrolidin-1-ylacetyl)-2-azaspiro[3.5]nonan-7-yl]-4H-thieno[3,2-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide has a molecular weight of 546.79 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[3-methyl-5-[6-propan-2-yl-2-[2-(2-pyrrolidin-1-ylacetyl)-2-azaspiro[3.5]nonan-7-yl]-4H-thieno[3,2-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide is sourced from PubChem (CID 174351634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).