2-[(1S,4R,5R)-5-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide

C28H34N6OS — CID 167511182

IUPAC2-[(1S,4R,5R)-5-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide
SMILESCc1nc2c3c(c(-c4[nH]c5sc([C@@H]6C[C@@H]7C[C@H]6CN7CC(N)=O)c(C)c5c4C(C)C)cn2n1)CCC3
InChIInChI=1S/C28H34N6OS/c1-13(2)23-24-14(3)26(20-9-17-8-16(20)10-33(17)12-22(29)35)36-28(24)31-25(23)21-11-34-27(30-15(4)32-34)19-7-5-6-18(19)21/h11,13,16-17,20,31H,5-10,12H2,1-4H3,(H2,29,35)/t16-,17-,20+/m0/s1
InChIKeyFZXSUZKTUBBSLN-ABSDTBQOSA-N
MW502.69 g/mol
LogP4.83
Rot. Bonds5

About 2-[(1S,4R,5R)-5-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide

2-[(1S,4R,5R)-5-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide (PubChem CID 167511182) has the molecular formula C28H34N6OS and a molecular weight of 502.69 g/mol. Its IUPAC name is 2-[(1S,4R,5R)-5-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(1S,4R,5R)-5-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide
PubChem CID167511182
Molecular FormulaC28H34N6OS
Molecular Weight502.69 g/mol
Exact Mass502.25
IUPAC Name2-[(1S,4R,5R)-5-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide
SMILESCc1nc2c3c(c(-c4[nH]c5sc([C@@H]6C[C@@H]7C[C@H]6CN7CC(N)=O)c(C)c5c4C(C)C)cn2n1)CCC3
InChIInChI=1S/C28H34N6OS/c1-13(2)23-24-14(3)26(20-9-17-8-16(20)10-33(17)12-22(29)35)36-28(24)31-25(23)21-11-34-27(30-15(4)32-34)19-7-5-6-18(19)21/h11,13,16-17,20,31H,5-10,12H2,1-4H3,(H2,29,35)/t16-,17-,20+/m0/s1
InChIKeyFZXSUZKTUBBSLN-ABSDTBQOSA-N
XLogP4.83
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.69
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,4R,5R)-5-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R,5R)-5-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide?
The IUPAC name of 2-[(1S,4R,5R)-5-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide (CID 167511182) is 2-[(1S,4R,5R)-5-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide.
What is the SMILES notation for 2-[(1S,4R,5R)-5-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide?
The canonical SMILES for 2-[(1S,4R,5R)-5-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide is Cc1nc2c3c(c(-c4[nH]c5sc([C@@H]6C[C@@H]7C[C@H]6CN7CC(N)=O)c(C)c5c4C(C)C)cn2n1)CCC3.
What is the InChIKey of 2-[(1S,4R,5R)-5-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide?
The InChIKey is FZXSUZKTUBBSLN-ABSDTBQOSA-N. The full InChI is InChI=1S/C28H34N6OS/c1-13(2)23-24-14(3)26(20-9-17-8-16(20)10-33(17)12-22(29)35)36-28(24)31-25(23)21-11-34-27(30-15(4)32-34)19-7-5-6-18(19)21/h11,13,16-17,20,31H,5-10,12H2,1-4H3,(H2,29,35)/t16-,17-,20+/m0/s1.
What are the key properties of 2-[(1S,4R,5R)-5-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide?
2-[(1S,4R,5R)-5-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide has a molecular weight of 502.69 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R,5R)-5-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide is sourced from PubChem (CID 167511182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).