2,4-bis[4-methyl-4-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]pentan-3-one

C49H58N8O9 — CID 151820641

IUPAC2,4-bis[4-methyl-4-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]pentan-3-one
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCN(C(C)C(=O)C(C)N5CCC(C)(C(=O)c6c[nH]c7ncc(-c8cc(OC)c(OC)c(OC)c8)nc67)CC5)CC4)c3n2)cc(OC)c1OC
InChIInChI=1S/C49H58N8O9/c1-27(56-15-11-48(3,12-16-56)44(59)31-23-50-46-39(31)54-33(25-52-46)29-19-35(61-5)42(65-9)36(20-29)62-6)41(58)28(2)57-17-13-49(4,14-18-57)45(60)32-24-51-47-40(32)55-34(26-53-47)30-21-37(63-7)43(66-10)38(22-30)64-8/h19-28H,11-18H2,1-10H3,(H,50,52)(H,51,53)
InChIKeySCOBJVGVFQVACW-UHFFFAOYSA-N
MW903.05 g/mol
LogP7.23
Rot. Bonds16

About 2,4-bis[4-methyl-4-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]pentan-3-one

2,4-bis[4-methyl-4-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]pentan-3-one (PubChem CID 151820641) has the molecular formula C49H58N8O9 and a molecular weight of 903.05 g/mol. Its IUPAC name is 2,4-bis[4-methyl-4-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-methyl-4-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]pentan-3-one
PubChem CID151820641
Molecular FormulaC49H58N8O9
Molecular Weight903.05 g/mol
Exact Mass902.43
IUPAC Name2,4-bis[4-methyl-4-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]pentan-3-one
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCN(C(C)C(=O)C(C)N5CCC(C)(C(=O)c6c[nH]c7ncc(-c8cc(OC)c(OC)c(OC)c8)nc67)CC5)CC4)c3n2)cc(OC)c1OC
InChIInChI=1S/C49H58N8O9/c1-27(56-15-11-48(3,12-16-56)44(59)31-23-50-46-39(31)54-33(25-52-46)29-19-35(61-5)42(65-9)36(20-29)62-6)41(58)28(2)57-17-13-49(4,14-18-57)45(60)32-24-51-47-40(32)55-34(26-53-47)30-21-37(63-7)43(66-10)38(22-30)64-8/h19-28H,11-18H2,1-10H3,(H,50,52)(H,51,53)
InChIKeySCOBJVGVFQVACW-UHFFFAOYSA-N
XLogP7.23
TPSA196.21 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.05
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-methyl-4-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]pentan-3-one?
The IUPAC name of 2,4-bis[4-methyl-4-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]pentan-3-one (CID 151820641) is 2,4-bis[4-methyl-4-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[4-methyl-4-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[4-methyl-4-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]pentan-3-one is COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCN(C(C)C(=O)C(C)N5CCC(C)(C(=O)c6c[nH]c7ncc(-c8cc(OC)c(OC)c(OC)c8)nc67)CC5)CC4)c3n2)cc(OC)c1OC.
What is the InChIKey of 2,4-bis[4-methyl-4-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]pentan-3-one?
The InChIKey is SCOBJVGVFQVACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N8O9/c1-27(56-15-11-48(3,12-16-56)44(59)31-23-50-46-39(31)54-33(25-52-46)29-19-35(61-5)42(65-9)36(20-29)62-6)41(58)28(2)57-17-13-49(4,14-18-57)45(60)32-24-51-47-40(32)55-34(26-53-47)30-21-37(63-7)43(66-10)38(22-30)64-8/h19-28H,11-18H2,1-10H3,(H,50,52)(H,51,53).
What are the key properties of 2,4-bis[4-methyl-4-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]pentan-3-one?
2,4-bis[4-methyl-4-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]pentan-3-one has a molecular weight of 903.05 g/mol, XLogP of 7.23, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-methyl-4-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl]pentan-3-one is sourced from PubChem (CID 151820641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).