methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate

C50H51N9O5S — CID 172558640

IUPACmethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(Nc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc3C(=O)Nc3nc4ccccc4s3)cnc12
InChIInChI=1S/C50H51N9O5S/c1-31-39(27-52-59(31)30-50-24-33-20-34(25-50)22-35(21-33)26-50)37-14-15-58-43(28-51-45(58)44(37)47(61)63-2)53-40-13-12-36(23-38(40)46(60)55-48-54-41-10-6-7-11-42(41)65-48)56-16-18-57(19-17-56)49(62)64-29-32-8-4-3-5-9-32/h3-15,23,27-28,33-35,53H,16-22,24-26,29-30H2,1-2H3,(H,54,55,60)
InChIKeySWHBONUBNYUKIZ-UHFFFAOYSA-N
MW890.08 g/mol
LogP9.57
Rot. Bonds11

About methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate

methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate (PubChem CID 172558640) has the molecular formula C50H51N9O5S and a molecular weight of 890.08 g/mol. Its IUPAC name is methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate
PubChem CID172558640
Molecular FormulaC50H51N9O5S
Molecular Weight890.08 g/mol
Exact Mass889.37
IUPAC Namemethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(Nc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc3C(=O)Nc3nc4ccccc4s3)cnc12
InChIInChI=1S/C50H51N9O5S/c1-31-39(27-52-59(31)30-50-24-33-20-34(25-50)22-35(21-33)26-50)37-14-15-58-43(28-51-45(58)44(37)47(61)63-2)53-40-13-12-36(23-38(40)46(60)55-48-54-41-10-6-7-11-42(41)65-48)56-16-18-57(19-17-56)49(62)64-29-32-8-4-3-5-9-32/h3-15,23,27-28,33-35,53H,16-22,24-26,29-30H2,1-2H3,(H,54,55,60)
InChIKeySWHBONUBNYUKIZ-UHFFFAOYSA-N
XLogP9.57
TPSA148.22 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.08
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate?
The IUPAC name of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate (CID 172558640) is methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate.
What is the SMILES notation for methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate?
The canonical SMILES for methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate is COC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(Nc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc3C(=O)Nc3nc4ccccc4s3)cnc12.
What is the InChIKey of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate?
The InChIKey is SWHBONUBNYUKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51N9O5S/c1-31-39(27-52-59(31)30-50-24-33-20-34(25-50)22-35(21-33)26-50)37-14-15-58-43(28-51-45(58)44(37)47(61)63-2)53-40-13-12-36(23-38(40)46(60)55-48-54-41-10-6-7-11-42(41)65-48)56-16-18-57(19-17-56)49(62)64-29-32-8-4-3-5-9-32/h3-15,23,27-28,33-35,53H,16-22,24-26,29-30H2,1-2H3,(H,54,55,60).
What are the key properties of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate?
methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate has a molecular weight of 890.08 g/mol, XLogP of 9.57, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 172558640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).