1-(1-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one;N,N-dimethylformamide

C34H49N5O2S — CID 87938164

IUPAC1-(1-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one;N,N-dimethylformamide
SMILESCN(C)C=O.Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)C4C5CCN4CC5)cc3c2CCN2CCN(C)CC2)c1
InChIInChI=1S/C31H42N4OS.C3H7NO/c1-20-16-21(2)18-23(17-20)27-24(8-9-34-14-12-33(5)13-15-34)25-19-26(37-30(25)32-27)31(3,4)29(36)28-22-6-10-35(28)11-7-22;1-4(2)3-5/h16-19,22,28,32H,6-15H2,1-5H3;3H,1-2H3
InChIKeyLXXVYCBESWSAEI-UHFFFAOYSA-N
MW591.87 g/mol
LogP4.95
Rot. Bonds8

About 1-(1-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one;N,N-dimethylformamide

1-(1-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one;N,N-dimethylformamide (PubChem CID 87938164) has the molecular formula C34H49N5O2S and a molecular weight of 591.87 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one;N,N-dimethylformamide.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one;N,N-dimethylformamide
PubChem CID87938164
Molecular FormulaC34H49N5O2S
Molecular Weight591.87 g/mol
Exact Mass591.36
IUPAC Name1-(1-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one;N,N-dimethylformamide
SMILESCN(C)C=O.Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)C4C5CCN4CC5)cc3c2CCN2CCN(C)CC2)c1
InChIInChI=1S/C31H42N4OS.C3H7NO/c1-20-16-21(2)18-23(17-20)27-24(8-9-34-14-12-33(5)13-15-34)25-19-26(37-30(25)32-27)31(3,4)29(36)28-22-6-10-35(28)11-7-22;1-4(2)3-5/h16-19,22,28,32H,6-15H2,1-5H3;3H,1-2H3
InChIKeyLXXVYCBESWSAEI-UHFFFAOYSA-N
XLogP4.95
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.87
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one;N,N-dimethylformamide?
The IUPAC name of 1-(1-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one;N,N-dimethylformamide (CID 87938164) is 1-(1-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one;N,N-dimethylformamide.
What is the SMILES notation for 1-(1-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one;N,N-dimethylformamide?
The canonical SMILES for 1-(1-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one;N,N-dimethylformamide is CN(C)C=O.Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)C4C5CCN4CC5)cc3c2CCN2CCN(C)CC2)c1.
What is the InChIKey of 1-(1-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one;N,N-dimethylformamide?
The InChIKey is LXXVYCBESWSAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4OS.C3H7NO/c1-20-16-21(2)18-23(17-20)27-24(8-9-34-14-12-33(5)13-15-34)25-19-26(37-30(25)32-27)31(3,4)29(36)28-22-6-10-35(28)11-7-22;1-4(2)3-5/h16-19,22,28,32H,6-15H2,1-5H3;3H,1-2H3.
What are the key properties of 1-(1-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one;N,N-dimethylformamide?
1-(1-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one;N,N-dimethylformamide has a molecular weight of 591.87 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one;N,N-dimethylformamide is sourced from PubChem (CID 87938164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).