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

C37H52N4O3S2 — CID 58735582

IUPAC1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(1-methylsulfonylpiperidin-4-yl)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(C3CCN(S(C)(=O)=O)CC3)CC2)c1
InChIInChI=1S/C37H52N4O3S2/c1-24-20-25(2)22-28(21-24)34-31(14-17-39-15-10-26(11-16-39)27-12-18-40(19-13-27)46(5,43)44)32-23-33(45-35(32)38-34)37(3,4)36(42)41-29-6-7-30(41)9-8-29/h20-23,26-27,29-30,38H,6-19H2,1-5H3
InChIKeyYXRKVLZRFMHCRN-UHFFFAOYSA-N
MW664.98 g/mol
LogP6.87
Rot. Bonds8

About 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(1-methylsulfonylpiperidin-4-yl)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-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one (PubChem CID 58735582) has the molecular formula C37H52N4O3S2 and a molecular weight of 664.98 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(1-methylsulfonylpiperidin-4-yl)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-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
PubChem CID58735582
Molecular FormulaC37H52N4O3S2
Molecular Weight664.98 g/mol
Exact Mass664.35
IUPAC Name1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(1-methylsulfonylpiperidin-4-yl)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(C3CCN(S(C)(=O)=O)CC3)CC2)c1
InChIInChI=1S/C37H52N4O3S2/c1-24-20-25(2)22-28(21-24)34-31(14-17-39-15-10-26(11-16-39)27-12-18-40(19-13-27)46(5,43)44)32-23-33(45-35(32)38-34)37(3,4)36(42)41-29-6-7-30(41)9-8-29/h20-23,26-27,29-30,38H,6-19H2,1-5H3
InChIKeyYXRKVLZRFMHCRN-UHFFFAOYSA-N
XLogP6.87
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.98
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(1-methylsulfonylpiperidin-4-yl)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-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(1-methylsulfonylpiperidin-4-yl)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-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one (CID 58735582) is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(1-methylsulfonylpiperidin-4-yl)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-(1-methylsulfonylpiperidin-4-yl)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-(1-methylsulfonylpiperidin-4-yl)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(C3CCN(S(C)(=O)=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-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?
The InChIKey is YXRKVLZRFMHCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N4O3S2/c1-24-20-25(2)22-28(21-24)34-31(14-17-39-15-10-26(11-16-39)27-12-18-40(19-13-27)46(5,43)44)32-23-33(45-35(32)38-34)37(3,4)36(42)41-29-6-7-30(41)9-8-29/h20-23,26-27,29-30,38H,6-19H2,1-5H3.
What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(1-methylsulfonylpiperidin-4-yl)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-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one has a molecular weight of 664.98 g/mol, XLogP of 6.87, 8 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-[5-(3,5-dimethylphenyl)-4-[2-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 58735582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).