2-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one

C39H51N5O4S — CID 58735620

IUPAC2-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one
SMILESCC(=O)N1CCN(C(=O)C2CCN(CCC(=O)c3c(-c4cc(C)cc(C)c4)[nH]c4sc(C(C)(C)C(=O)N5C6CCC5CC6)cc34)CC2)CC1
InChIInChI=1S/C39H51N5O4S/c1-24-20-25(2)22-28(21-24)35-34(31-23-33(49-36(31)40-35)39(4,5)38(48)44-29-6-7-30(44)9-8-29)32(46)12-15-41-13-10-27(11-14-41)37(47)43-18-16-42(17-19-43)26(3)45/h20-23,27,29-30,40H,6-19H2,1-5H3
InChIKeyJVOQWXLTXGZZAO-UHFFFAOYSA-N
MW685.94 g/mol
LogP5.92
Rot. Bonds8

About 2-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one

2-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one (PubChem CID 58735620) has the molecular formula C39H51N5O4S and a molecular weight of 685.94 g/mol. Its IUPAC name is 2-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name2-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one
PubChem CID58735620
Molecular FormulaC39H51N5O4S
Molecular Weight685.94 g/mol
Exact Mass685.37
IUPAC Name2-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one
SMILESCC(=O)N1CCN(C(=O)C2CCN(CCC(=O)c3c(-c4cc(C)cc(C)c4)[nH]c4sc(C(C)(C)C(=O)N5C6CCC5CC6)cc34)CC2)CC1
InChIInChI=1S/C39H51N5O4S/c1-24-20-25(2)22-28(21-24)35-34(31-23-33(49-36(31)40-35)39(4,5)38(48)44-29-6-7-30(44)9-8-29)32(46)12-15-41-13-10-27(11-14-41)37(47)43-18-16-42(17-19-43)26(3)45/h20-23,27,29-30,40H,6-19H2,1-5H3
InChIKeyJVOQWXLTXGZZAO-UHFFFAOYSA-N
XLogP5.92
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.94
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one?
The IUPAC name of 2-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one (CID 58735620) is 2-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one.
What is the SMILES notation for 2-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one?
The canonical SMILES for 2-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one is CC(=O)N1CCN(C(=O)C2CCN(CCC(=O)c3c(-c4cc(C)cc(C)c4)[nH]c4sc(C(C)(C)C(=O)N5C6CCC5CC6)cc34)CC2)CC1.
What is the InChIKey of 2-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one?
The InChIKey is JVOQWXLTXGZZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N5O4S/c1-24-20-25(2)22-28(21-24)35-34(31-23-33(49-36(31)40-35)39(4,5)38(48)44-29-6-7-30(44)9-8-29)32(46)12-15-41-13-10-27(11-14-41)37(47)43-18-16-42(17-19-43)26(3)45/h20-23,27,29-30,40H,6-19H2,1-5H3.
What are the key properties of 2-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one?
2-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one has a molecular weight of 685.94 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]propanoyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methylpropan-1-one is sourced from PubChem (CID 58735620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).