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

C37H51N5O3S — CID 58731026

IUPAC1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperazin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCN(C(=O)N3CC(C)OC(C)C3)CC2)c1
InChIInChI=1S/C37H51N5O3S/c1-23-17-24(2)19-27(18-23)33-30(11-12-39-13-15-40(16-14-39)36(44)41-21-25(3)45-26(4)22-41)31-20-32(46-34(31)38-33)37(5,6)35(43)42-28-7-8-29(42)10-9-28/h17-20,25-26,28-29,38H,7-16,21-22H2,1-6H3
InChIKeyDJCGNOIQBXDDMZ-UHFFFAOYSA-N
MW645.91 g/mol
LogP6.33
Rot. Bonds6

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

1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperazin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one (PubChem CID 58731026) has the molecular formula C37H51N5O3S and a molecular weight of 645.91 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperazin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperazin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
PubChem CID58731026
Molecular FormulaC37H51N5O3S
Molecular Weight645.91 g/mol
Exact Mass645.37
IUPAC Name1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperazin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCN(C(=O)N3CC(C)OC(C)C3)CC2)c1
InChIInChI=1S/C37H51N5O3S/c1-23-17-24(2)19-27(18-23)33-30(11-12-39-13-15-40(16-14-39)36(44)41-21-25(3)45-26(4)22-41)31-20-32(46-34(31)38-33)37(5,6)35(43)42-28-7-8-29(42)10-9-28/h17-20,25-26,28-29,38H,7-16,21-22H2,1-6H3
InChIKeyDJCGNOIQBXDDMZ-UHFFFAOYSA-N
XLogP6.33
TPSA72.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.91
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperazin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-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 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperazin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperazin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one (CID 58731026) is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperazin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperazin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperazin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one is Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCN(C(=O)N3CC(C)OC(C)C3)CC2)c1.
What is the InChIKey of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperazin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?
The InChIKey is DJCGNOIQBXDDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N5O3S/c1-23-17-24(2)19-27(18-23)33-30(11-12-39-13-15-40(16-14-39)36(44)41-21-25(3)45-26(4)22-41)31-20-32(46-34(31)38-33)37(5,6)35(43)42-28-7-8-29(42)10-9-28/h17-20,25-26,28-29,38H,7-16,21-22H2,1-6H3.
What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperazin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?
1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperazin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one has a molecular weight of 645.91 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[4-[2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperazin-1-yl]ethyl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 58731026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).