N-[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]piperidin-4-yl]oxane-4-carboxamide

C37H50N4O3S — CID 58735644

IUPACN-[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]piperidin-4-yl]oxane-4-carboxamide
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(NC(=O)C3CCOCC3)CC2)c1
InChIInChI=1S/C37H50N4O3S/c1-23-19-24(2)21-26(20-23)33-30(11-16-40-14-9-27(10-15-40)38-34(42)25-12-17-44-18-13-25)31-22-32(45-35(31)39-33)37(3,4)36(43)41-28-5-6-29(41)8-7-28/h19-22,25,27-29,39H,5-18H2,1-4H3,(H,38,42)
InChIKeyAXUZFRNYLOERJH-UHFFFAOYSA-N
MW630.90 g/mol
LogP6.49
Rot. Bonds8

About N-[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]piperidin-4-yl]oxane-4-carboxamide

N-[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]piperidin-4-yl]oxane-4-carboxamide (PubChem CID 58735644) has the molecular formula C37H50N4O3S and a molecular weight of 630.90 g/mol. Its IUPAC name is N-[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]piperidin-4-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[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]piperidin-4-yl]oxane-4-carboxamide
PubChem CID58735644
Molecular FormulaC37H50N4O3S
Molecular Weight630.90 g/mol
Exact Mass630.36
IUPAC NameN-[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]piperidin-4-yl]oxane-4-carboxamide
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(NC(=O)C3CCOCC3)CC2)c1
InChIInChI=1S/C37H50N4O3S/c1-23-19-24(2)21-26(20-23)33-30(11-16-40-14-9-27(10-15-40)38-34(42)25-12-17-44-18-13-25)31-22-32(45-35(31)39-33)37(3,4)36(43)41-28-5-6-29(41)8-7-28/h19-22,25,27-29,39H,5-18H2,1-4H3,(H,38,42)
InChIKeyAXUZFRNYLOERJH-UHFFFAOYSA-N
XLogP6.49
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.90
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[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]piperidin-4-yl]oxane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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]piperidin-4-yl]oxane-4-carboxamide?
The IUPAC name of N-[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]piperidin-4-yl]oxane-4-carboxamide (CID 58735644) is N-[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]piperidin-4-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[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]piperidin-4-yl]oxane-4-carboxamide?
The canonical SMILES for N-[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]piperidin-4-yl]oxane-4-carboxamide is Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(NC(=O)C3CCOCC3)CC2)c1.
What is the InChIKey of N-[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]piperidin-4-yl]oxane-4-carboxamide?
The InChIKey is AXUZFRNYLOERJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O3S/c1-23-19-24(2)21-26(20-23)33-30(11-16-40-14-9-27(10-15-40)38-34(42)25-12-17-44-18-13-25)31-22-32(45-35(31)39-33)37(3,4)36(43)41-28-5-6-29(41)8-7-28/h19-22,25,27-29,39H,5-18H2,1-4H3,(H,38,42).
What are the key properties of N-[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]piperidin-4-yl]oxane-4-carboxamide?
N-[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]piperidin-4-yl]oxane-4-carboxamide has a molecular weight of 630.90 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]piperidin-4-yl]oxane-4-carboxamide is sourced from PubChem (CID 58735644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).