4-[(1S,4S)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-bicyclo[2.2.1]heptanyl]piperazin-2-one

C29H36N6OS — CID 166052652

IUPAC4-[(1S,4S)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-bicyclo[2.2.1]heptanyl]piperazin-2-one
SMILESCc1c(-c2[nH]c3sc(C4C[C@@H]5C[C@H]4CC5N4CCNC(=O)C4)c(C)c3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H36N6OS/c1-14(2)24-25-17(5)27(20-9-19-8-18(20)10-22(19)34-7-6-30-23(36)12-34)37-29(25)33-26(24)21-11-35-28(31-13-32-35)16(4)15(21)3/h11,13-14,18-20,22,33H,6-10,12H2,1-5H3,(H,30,36)/t18-,19-,20?,22?/m0/s1
InChIKeyBDCNGRRTSHGIMW-YDPTZXBUSA-N
MW516.72 g/mol
LogP5.30
Rot. Bonds4

About 4-[(1S,4S)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-bicyclo[2.2.1]heptanyl]piperazin-2-one

4-[(1S,4S)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-bicyclo[2.2.1]heptanyl]piperazin-2-one (PubChem CID 166052652) has the molecular formula C29H36N6OS and a molecular weight of 516.72 g/mol. Its IUPAC name is 4-[(1S,4S)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-bicyclo[2.2.1]heptanyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(1S,4S)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-bicyclo[2.2.1]heptanyl]piperazin-2-one
PubChem CID166052652
Molecular FormulaC29H36N6OS
Molecular Weight516.72 g/mol
Exact Mass516.27
IUPAC Name4-[(1S,4S)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-bicyclo[2.2.1]heptanyl]piperazin-2-one
SMILESCc1c(-c2[nH]c3sc(C4C[C@@H]5C[C@H]4CC5N4CCNC(=O)C4)c(C)c3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H36N6OS/c1-14(2)24-25-17(5)27(20-9-19-8-18(20)10-22(19)34-7-6-30-23(36)12-34)37-29(25)33-26(24)21-11-35-28(31-13-32-35)16(4)15(21)3/h11,13-14,18-20,22,33H,6-10,12H2,1-5H3,(H,30,36)/t18-,19-,20?,22?/m0/s1
InChIKeyBDCNGRRTSHGIMW-YDPTZXBUSA-N
XLogP5.30
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(1S,4S)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-bicyclo[2.2.1]heptanyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4S)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-bicyclo[2.2.1]heptanyl]piperazin-2-one?
The IUPAC name of 4-[(1S,4S)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-bicyclo[2.2.1]heptanyl]piperazin-2-one (CID 166052652) is 4-[(1S,4S)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-bicyclo[2.2.1]heptanyl]piperazin-2-one.
What is the SMILES notation for 4-[(1S,4S)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-bicyclo[2.2.1]heptanyl]piperazin-2-one?
The canonical SMILES for 4-[(1S,4S)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-bicyclo[2.2.1]heptanyl]piperazin-2-one is Cc1c(-c2[nH]c3sc(C4C[C@@H]5C[C@H]4CC5N4CCNC(=O)C4)c(C)c3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 4-[(1S,4S)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-bicyclo[2.2.1]heptanyl]piperazin-2-one?
The InChIKey is BDCNGRRTSHGIMW-YDPTZXBUSA-N. The full InChI is InChI=1S/C29H36N6OS/c1-14(2)24-25-17(5)27(20-9-19-8-18(20)10-22(19)34-7-6-30-23(36)12-34)37-29(25)33-26(24)21-11-35-28(31-13-32-35)16(4)15(21)3/h11,13-14,18-20,22,33H,6-10,12H2,1-5H3,(H,30,36)/t18-,19-,20?,22?/m0/s1.
What are the key properties of 4-[(1S,4S)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-bicyclo[2.2.1]heptanyl]piperazin-2-one?
4-[(1S,4S)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-bicyclo[2.2.1]heptanyl]piperazin-2-one has a molecular weight of 516.72 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4S)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-bicyclo[2.2.1]heptanyl]piperazin-2-one is sourced from PubChem (CID 166052652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).