1-(2-azatricyclo[4.2.0.01,3]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one

C37H48N4O3S — CID 142864285

IUPAC1-(2-azatricyclo[4.2.0.01,3]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(morpholine-4-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)N4C5CCC6CCC654)cc3c2CCN2CCC(C(=O)N3CCOCC3)CC2)c1
InChIInChI=1S/C37H48N4O3S/c1-23-19-24(2)21-26(20-23)32-28(10-14-39-12-8-25(9-13-39)34(42)40-15-17-44-18-16-40)29-22-31(45-33(29)38-32)36(3,4)35(43)41-30-6-5-27-7-11-37(27,30)41/h19-22,25,27,30,38H,5-18H2,1-4H3
InChIKeyLVAKRABCUPWGJG-UHFFFAOYSA-N
MW628.88 g/mol
LogP6.06
Rot. Bonds7

About 1-(2-azatricyclo[4.2.0.01,3]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one

1-(2-azatricyclo[4.2.0.01,3]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one (PubChem CID 142864285) has the molecular formula C37H48N4O3S and a molecular weight of 628.88 g/mol. Its IUPAC name is 1-(2-azatricyclo[4.2.0.01,3]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2-azatricyclo[4.2.0.01,3]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
PubChem CID142864285
Molecular FormulaC37H48N4O3S
Molecular Weight628.88 g/mol
Exact Mass628.34
IUPAC Name1-(2-azatricyclo[4.2.0.01,3]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(morpholine-4-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)N4C5CCC6CCC654)cc3c2CCN2CCC(C(=O)N3CCOCC3)CC2)c1
InChIInChI=1S/C37H48N4O3S/c1-23-19-24(2)21-26(20-23)32-28(10-14-39-12-8-25(9-13-39)34(42)40-15-17-44-18-16-40)29-22-31(45-33(29)38-32)36(3,4)35(43)41-30-6-5-27-7-11-37(27,30)41/h19-22,25,27,30,38H,5-18H2,1-4H3
InChIKeyLVAKRABCUPWGJG-UHFFFAOYSA-N
XLogP6.06
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.88
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-(2-azatricyclo[4.2.0.01,3]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-azatricyclo[4.2.0.01,3]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-(2-azatricyclo[4.2.0.01,3]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one (CID 142864285) is 1-(2-azatricyclo[4.2.0.01,3]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-(2-azatricyclo[4.2.0.01,3]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-(2-azatricyclo[4.2.0.01,3]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(morpholine-4-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)N4C5CCC6CCC654)cc3c2CCN2CCC(C(=O)N3CCOCC3)CC2)c1.
What is the InChIKey of 1-(2-azatricyclo[4.2.0.01,3]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?
The InChIKey is LVAKRABCUPWGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O3S/c1-23-19-24(2)21-26(20-23)32-28(10-14-39-12-8-25(9-13-39)34(42)40-15-17-44-18-16-40)29-22-31(45-33(29)38-32)36(3,4)35(43)41-30-6-5-27-7-11-37(27,30)41/h19-22,25,27,30,38H,5-18H2,1-4H3.
What are the key properties of 1-(2-azatricyclo[4.2.0.01,3]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?
1-(2-azatricyclo[4.2.0.01,3]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one has a molecular weight of 628.88 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azatricyclo[4.2.0.01,3]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 142864285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).