tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate

C29H37N5O3 — CID 59540648

IUPACtert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C5(C)CCCCC5)c4n3)c2)CC1
InChIInChI=1S/C29H37N5O3/c1-28(2,3)37-27(36)34-15-13-33(14-16-34)21-10-8-9-20(17-21)23-19-31-26-24(32-23)22(18-30-26)25(35)29(4)11-6-5-7-12-29/h8-10,17-19H,5-7,11-16H2,1-4H3,(H,30,31)
InChIKeyDYANXYLHMPJERI-UHFFFAOYSA-N
MW503.65 g/mol
LogP5.84
Rot. Bonds4

About tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate (PubChem CID 59540648) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate
PubChem CID59540648
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Nametert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C5(C)CCCCC5)c4n3)c2)CC1
InChIInChI=1S/C29H37N5O3/c1-28(2,3)37-27(36)34-15-13-33(14-16-34)21-10-8-9-20(17-21)23-19-31-26-24(32-23)22(18-30-26)25(35)29(4)11-6-5-7-12-29/h8-10,17-19H,5-7,11-16H2,1-4H3,(H,30,31)
InChIKeyDYANXYLHMPJERI-UHFFFAOYSA-N
XLogP5.84
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate (CID 59540648) is tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C5(C)CCCCC5)c4n3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is DYANXYLHMPJERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-28(2,3)37-27(36)34-15-13-33(14-16-34)21-10-8-9-20(17-21)23-19-31-26-24(32-23)22(18-30-26)25(35)29(4)11-6-5-7-12-29/h8-10,17-19H,5-7,11-16H2,1-4H3,(H,30,31).
What are the key properties of tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 503.65 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 59540648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).