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

C35H46N6O4 — CID 59540970

IUPACtert-butyl 4-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(c3cccc(-c4cnc5[nH]cc(C(=O)C6(C)CCCCC6)c5n4)c3)CC2)CC1
InChIInChI=1S/C35H46N6O4/c1-34(2,3)45-33(44)41-15-11-24(12-16-41)32(43)40-19-17-39(18-20-40)26-10-8-9-25(21-26)28-23-37-31-29(38-28)27(22-36-31)30(42)35(4)13-6-5-7-14-35/h8-10,21-24H,5-7,11-20H2,1-4H3,(H,36,37)
InChIKeyVXAWEXNQCXIBFX-UHFFFAOYSA-N
MW614.79 g/mol
LogP6.07
Rot. Bonds5

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

tert-butyl 4-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 59540970) has the molecular formula C35H46N6O4 and a molecular weight of 614.79 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
PubChem CID59540970
Molecular FormulaC35H46N6O4
Molecular Weight614.79 g/mol
Exact Mass614.36
IUPAC Nametert-butyl 4-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(c3cccc(-c4cnc5[nH]cc(C(=O)C6(C)CCCCC6)c5n4)c3)CC2)CC1
InChIInChI=1S/C35H46N6O4/c1-34(2,3)45-33(44)41-15-11-24(12-16-41)32(43)40-19-17-39(18-20-40)26-10-8-9-25(21-26)28-23-37-31-29(38-28)27(22-36-31)30(42)35(4)13-6-5-7-14-35/h8-10,21-24H,5-7,11-20H2,1-4H3,(H,36,37)
InChIKeyVXAWEXNQCXIBFX-UHFFFAOYSA-N
XLogP6.07
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate (CID 59540970) is tert-butyl 4-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(c3cccc(-c4cnc5[nH]cc(C(=O)C6(C)CCCCC6)c5n4)c3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is VXAWEXNQCXIBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O4/c1-34(2,3)45-33(44)41-15-11-24(12-16-41)32(43)40-19-17-39(18-20-40)26-10-8-9-25(21-26)28-23-37-31-29(38-28)27(22-36-31)30(42)35(4)13-6-5-7-14-35/h8-10,21-24H,5-7,11-20H2,1-4H3,(H,36,37).
What are the key properties of tert-butyl 4-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 614.79 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 59540970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).