[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone

C30H38N6O2 — CID 59540823

IUPAC[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone
SMILESCC1(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCN(C(=O)C6CCNCC6)CC5)c4)nc23)CCCCC1
InChIInChI=1S/C30H38N6O2/c1-30(10-3-2-4-11-30)27(37)24-19-32-28-26(24)34-25(20-33-28)22-6-5-7-23(18-22)35-14-16-36(17-15-35)29(38)21-8-12-31-13-9-21/h5-7,18-21,31H,2-4,8-17H2,1H3,(H,32,33)
InChIKeyPPVVEPMVQPWJLV-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.43
Rot. Bonds5

About [4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone

[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone (PubChem CID 59540823) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is [4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone.

Molecular Properties

Compound Name[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone
PubChem CID59540823
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC Name[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone
SMILESCC1(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCN(C(=O)C6CCNCC6)CC5)c4)nc23)CCCCC1
InChIInChI=1S/C30H38N6O2/c1-30(10-3-2-4-11-30)27(37)24-19-32-28-26(24)34-25(20-33-28)22-6-5-7-23(18-22)35-14-16-36(17-15-35)29(38)21-8-12-31-13-9-21/h5-7,18-21,31H,2-4,8-17H2,1H3,(H,32,33)
InChIKeyPPVVEPMVQPWJLV-UHFFFAOYSA-N
XLogP4.43
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone?
The IUPAC name of [4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone (CID 59540823) is [4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone.
What is the SMILES notation for [4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone?
The canonical SMILES for [4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone is CC1(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCN(C(=O)C6CCNCC6)CC5)c4)nc23)CCCCC1.
What is the InChIKey of [4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone?
The InChIKey is PPVVEPMVQPWJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-30(10-3-2-4-11-30)27(37)24-19-32-28-26(24)34-25(20-33-28)22-6-5-7-23(18-22)35-14-16-36(17-15-35)29(38)21-8-12-31-13-9-21/h5-7,18-21,31H,2-4,8-17H2,1H3,(H,32,33).
What are the key properties of [4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone?
[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone has a molecular weight of 514.67 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone is sourced from PubChem (CID 59540823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).