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

C37H50N4O3S — CID 58940982

IUPAC1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(C(=O)N3CCC(O)CC3)CC2)c1
InChIInChI=1S/C37H50N4O3S/c1-23-19-24(2)21-26(20-23)33-30(13-16-39-14-9-25(10-15-39)35(43)40-17-11-29(42)12-18-40)31-22-32(45-34(31)38-33)37(3,4)36(44)41-27-5-6-28(41)8-7-27/h19-22,25,27-29,38,42H,5-18H2,1-4H3
InChIKeyFVQJJKDSZZSEQL-UHFFFAOYSA-N
MW630.90 g/mol
LogP6.18
Rot. Bonds7

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

1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one (PubChem CID 58940982) has the molecular formula C37H50N4O3S and a molecular weight of 630.90 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]ethyl]-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-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
PubChem CID58940982
Molecular FormulaC37H50N4O3S
Molecular Weight630.90 g/mol
Exact Mass630.36
IUPAC Name1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(C(=O)N3CCC(O)CC3)CC2)c1
InChIInChI=1S/C37H50N4O3S/c1-23-19-24(2)21-26(20-23)33-30(13-16-39-14-9-25(10-15-39)35(43)40-17-11-29(42)12-18-40)31-22-32(45-34(31)38-33)37(3,4)36(44)41-27-5-6-28(41)8-7-27/h19-22,25,27-29,38,42H,5-18H2,1-4H3
InChIKeyFVQJJKDSZZSEQL-UHFFFAOYSA-N
XLogP6.18
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.90
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]ethyl]-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-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]ethyl]-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-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one (CID 58940982) is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]ethyl]-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-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]ethyl]-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-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]ethyl]-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)cc3c2CCN2CCC(C(=O)N3CCC(O)CC3)CC2)c1.
What is the InChIKey of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?
The InChIKey is FVQJJKDSZZSEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O3S/c1-23-19-24(2)21-26(20-23)33-30(13-16-39-14-9-25(10-15-39)35(43)40-17-11-29(42)12-18-40)31-22-32(45-34(31)38-33)37(3,4)36(44)41-27-5-6-28(41)8-7-27/h19-22,25,27-29,38,42H,5-18H2,1-4H3.
What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?
1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one has a molecular weight of 630.90 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 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-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 58940982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).