1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]-N-cyclopropylpiperidine-4-carboxamide

C35H46N4O2S — CID 58735639

About 1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]-N-cyclopropylpiperidine-4-carboxamide

1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]-N-cyclopropylpiperidine-4-carboxamide (PubChem CID 58735639) has the molecular formula C35H46N4O2S and a molecular weight of 586.85 g/mol. Its IUPAC name is 1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]-N-cyclopropylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]-N-cyclopropylpiperidine-4-carboxamide
• PubChem CID: 58735639
• Molecular Formula: C35H46N4O2S
• Molecular Weight: 586.85 g/mol
• Exact Mass: 586.33
• IUPAC Name: 1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]-N-cyclopropylpiperidine-4-carboxamide
• SMILES: Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(C(=O)NC3CC3)CC2)c1
• InChI: InChI=1S/C35H46N4O2S/c1-21-17-22(2)19-24(18-21)31-28(13-16-38-14-11-23(12-15-38)32(40)36-25-5-6-25)29-20-30(42-33(29)37-31)35(3,4)34(41)39-26-7-8-27(39)10-9-26/h17-20,23,25-27,37H,5-16H2,1-4H3,(H,36,40)
• InChIKey: CTWHJMDXTMJKMV-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.85
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]-N-cyclopropylpiperidine-4-carboxamide?

The IUPAC name of 1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]-N-cyclopropylpiperidine-4-carboxamide (CID 58735639) is 1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]-N-cyclopropylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]-N-cyclopropylpiperidine-4-carboxamide?

The canonical SMILES for 1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]-N-cyclopropylpiperidine-4-carboxamide is Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(C(=O)NC3CC3)CC2)c1.

What is the InChIKey of 1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]-N-cyclopropylpiperidine-4-carboxamide?

The InChIKey is CTWHJMDXTMJKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O2S/c1-21-17-22(2)19-24(18-21)31-28(13-16-38-14-11-23(12-15-38)32(40)36-25-5-6-25)29-20-30(42-33(29)37-31)35(3,4)34(41)39-26-7-8-27(39)10-9-26/h17-20,23,25-27,37H,5-16H2,1-4H3,(H,36,40).

What are the key properties of 1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]-N-cyclopropylpiperidine-4-carboxamide?

1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]-N-cyclopropylpiperidine-4-carboxamide has a molecular weight of 586.85 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]-N-cyclopropylpiperidine-4-carboxamide is sourced from PubChem (CID 58735639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).