3-[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]-3-piperazin-1-yl-N-propan-2-ylbutanamide

C35H49N5O2S — CID 69324510

IUPAC3-[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]-3-piperazin-1-yl-N-propan-2-ylbutanamide
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2C(C)(CC(=O)NC(C)C)N2CCNCC2)c1
InChIInChI=1S/C35H49N5O2S/c1-21(2)37-29(41)20-35(7,39-14-12-36-13-15-39)30-27-19-28(34(5,6)33(42)40-25-8-9-26(40)11-10-25)43-32(27)38-31(30)24-17-22(3)16-23(4)18-24/h16-19,21,25-26,36,38H,8-15,20H2,1-7H3,(H,37,41)
InChIKeyBOANHCLDFNYMST-UHFFFAOYSA-N
MW603.88 g/mol
LogP5.98
Rot. Bonds8

About 3-[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]-3-piperazin-1-yl-N-propan-2-ylbutanamide

3-[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]-3-piperazin-1-yl-N-propan-2-ylbutanamide (PubChem CID 69324510) has the molecular formula C35H49N5O2S and a molecular weight of 603.88 g/mol. Its IUPAC name is 3-[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]-3-piperazin-1-yl-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name3-[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]-3-piperazin-1-yl-N-propan-2-ylbutanamide
PubChem CID69324510
Molecular FormulaC35H49N5O2S
Molecular Weight603.88 g/mol
Exact Mass603.36
IUPAC Name3-[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]-3-piperazin-1-yl-N-propan-2-ylbutanamide
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2C(C)(CC(=O)NC(C)C)N2CCNCC2)c1
InChIInChI=1S/C35H49N5O2S/c1-21(2)37-29(41)20-35(7,39-14-12-36-13-15-39)30-27-19-28(34(5,6)33(42)40-25-8-9-26(40)11-10-25)43-32(27)38-31(30)24-17-22(3)16-23(4)18-24/h16-19,21,25-26,36,38H,8-15,20H2,1-7H3,(H,37,41)
InChIKeyBOANHCLDFNYMST-UHFFFAOYSA-N
XLogP5.98
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.88
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[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]-3-piperazin-1-yl-N-propan-2-ylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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]-3-piperazin-1-yl-N-propan-2-ylbutanamide?
The IUPAC name of 3-[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]-3-piperazin-1-yl-N-propan-2-ylbutanamide (CID 69324510) is 3-[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]-3-piperazin-1-yl-N-propan-2-ylbutanamide.
What is the SMILES notation for 3-[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]-3-piperazin-1-yl-N-propan-2-ylbutanamide?
The canonical SMILES for 3-[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]-3-piperazin-1-yl-N-propan-2-ylbutanamide is Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2C(C)(CC(=O)NC(C)C)N2CCNCC2)c1.
What is the InChIKey of 3-[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]-3-piperazin-1-yl-N-propan-2-ylbutanamide?
The InChIKey is BOANHCLDFNYMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O2S/c1-21(2)37-29(41)20-35(7,39-14-12-36-13-15-39)30-27-19-28(34(5,6)33(42)40-25-8-9-26(40)11-10-25)43-32(27)38-31(30)24-17-22(3)16-23(4)18-24/h16-19,21,25-26,36,38H,8-15,20H2,1-7H3,(H,37,41).
What are the key properties of 3-[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]-3-piperazin-1-yl-N-propan-2-ylbutanamide?
3-[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]-3-piperazin-1-yl-N-propan-2-ylbutanamide has a molecular weight of 603.88 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]-3-piperazin-1-yl-N-propan-2-ylbutanamide is sourced from PubChem (CID 69324510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).