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-propan-2-ylpiperidine-4-carboxamide

C35H48N4O2S — CID 58735584

IUPAC1-[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-propan-2-ylpiperidine-4-carboxamide
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(C(=O)NC(C)C)CC2)c1
InChIInChI=1S/C35H48N4O2S/c1-21(2)36-32(40)24-11-14-38(15-12-24)16-13-28-29-20-30(35(5,6)34(41)39-26-7-8-27(39)10-9-26)42-33(29)37-31(28)25-18-22(3)17-23(4)19-25/h17-21,24,26-27,37H,7-16H2,1-6H3,(H,36,40)
InChIKeyNHOGENYLQLVOSE-UHFFFAOYSA-N
MW588.86 g/mol
LogP6.72
Rot. Bonds8

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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-4-carboxamide (PubChem CID 58735584) has the molecular formula C35H48N4O2S and a molecular weight of 588.86 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-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[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-propan-2-ylpiperidine-4-carboxamide
PubChem CID58735584
Molecular FormulaC35H48N4O2S
Molecular Weight588.86 g/mol
Exact Mass588.35
IUPAC Name1-[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-propan-2-ylpiperidine-4-carboxamide
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(C(=O)NC(C)C)CC2)c1
InChIInChI=1S/C35H48N4O2S/c1-21(2)36-32(40)24-11-14-38(15-12-24)16-13-28-29-20-30(35(5,6)34(41)39-26-7-8-27(39)10-9-26)42-33(29)37-31(28)25-18-22(3)17-23(4)19-25/h17-21,24,26-27,37H,7-16H2,1-6H3,(H,36,40)
InChIKeyNHOGENYLQLVOSE-UHFFFAOYSA-N
XLogP6.72
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.86
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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-propan-2-ylpiperidine-4-carboxamide with MolForge

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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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-4-carboxamide (CID 58735584) 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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-4-carboxamide is Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(C(=O)NC(C)C)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-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is NHOGENYLQLVOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O2S/c1-21(2)36-32(40)24-11-14-38(15-12-24)16-13-28-29-20-30(35(5,6)34(41)39-26-7-8-27(39)10-9-26)42-33(29)37-31(28)25-18-22(3)17-23(4)19-25/h17-21,24,26-27,37H,7-16H2,1-6H3,(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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 588.86 g/mol, XLogP of 6.72, 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-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 58735584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).