2-[4-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-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

C32H44N4OS — CID 58735498

IUPAC2-[4-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-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
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(CN)CC2)c1
InChIInChI=1S/C32H44N4OS/c1-20-15-21(2)17-23(16-20)29-26(11-14-35-12-9-22(19-33)10-13-35)27-18-28(38-30(27)34-29)32(3,4)31(37)36-24-5-6-25(36)8-7-24/h15-18,22,24-25,34H,5-14,19,33H2,1-4H3
InChIKeySAXPNDZJYHTYCY-UHFFFAOYSA-N
MW532.80 g/mol
LogP6.16
Rot. Bonds7

About 2-[4-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-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-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-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 58735498) has the molecular formula C32H44N4OS and a molecular weight of 532.80 g/mol. Its IUPAC name is 2-[4-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-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-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-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 CID58735498
Molecular FormulaC32H44N4OS
Molecular Weight532.80 g/mol
Exact Mass532.32
IUPAC Name2-[4-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-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
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(CN)CC2)c1
InChIInChI=1S/C32H44N4OS/c1-20-15-21(2)17-23(16-20)29-26(11-14-35-12-9-22(19-33)10-13-35)27-18-28(38-30(27)34-29)32(3,4)31(37)36-24-5-6-25(36)8-7-24/h15-18,22,24-25,34H,5-14,19,33H2,1-4H3
InChIKeySAXPNDZJYHTYCY-UHFFFAOYSA-N
XLogP6.16
TPSA65.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.80
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-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-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-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 58735498) is 2-[4-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-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-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-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-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-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 Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(CN)CC2)c1.
What is the InChIKey of 2-[4-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-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 SAXPNDZJYHTYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4OS/c1-20-15-21(2)17-23(16-20)29-26(11-14-35-12-9-22(19-33)10-13-35)27-18-28(38-30(27)34-29)32(3,4)31(37)36-24-5-6-25(36)8-7-24/h15-18,22,24-25,34H,5-14,19,33H2,1-4H3.
What are the key properties of 2-[4-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-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-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-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 532.80 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-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 58735498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).