1-[4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)ethyl]anilino]phenyl]ethanone

C34H36N4O2 — CID 162163081

IUPAC1-[4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)ethyl]anilino]phenyl]ethanone
SMILESCC1CCN(c2ccc(C(=O)Cc3ccc(Nc4ccc(CC(=O)c5n[nH]c6c5CCC6)cc4)cc3)cc2)CC1
InChIInChI=1S/C34H36N4O2/c1-23-17-19-38(20-18-23)29-15-9-26(10-16-29)32(39)21-24-5-11-27(12-6-24)35-28-13-7-25(8-14-28)22-33(40)34-30-3-2-4-31(30)36-37-34/h5-16,23,35H,2-4,17-22H2,1H3,(H,36,37)
InChIKeyAKFAYFFNABKRQC-UHFFFAOYSA-N
MW532.69 g/mol
LogP6.73
Rot. Bonds9

About 1-[4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)ethyl]anilino]phenyl]ethanone

1-[4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)ethyl]anilino]phenyl]ethanone (PubChem CID 162163081) has the molecular formula C34H36N4O2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 1-[4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)ethyl]anilino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)ethyl]anilino]phenyl]ethanone
PubChem CID162163081
Molecular FormulaC34H36N4O2
Molecular Weight532.69 g/mol
Exact Mass532.28
IUPAC Name1-[4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)ethyl]anilino]phenyl]ethanone
SMILESCC1CCN(c2ccc(C(=O)Cc3ccc(Nc4ccc(CC(=O)c5n[nH]c6c5CCC6)cc4)cc3)cc2)CC1
InChIInChI=1S/C34H36N4O2/c1-23-17-19-38(20-18-23)29-15-9-26(10-16-29)32(39)21-24-5-11-27(12-6-24)35-28-13-7-25(8-14-28)22-33(40)34-30-3-2-4-31(30)36-37-34/h5-16,23,35H,2-4,17-22H2,1H3,(H,36,37)
InChIKeyAKFAYFFNABKRQC-UHFFFAOYSA-N
XLogP6.73
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)ethyl]anilino]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)ethyl]anilino]phenyl]ethanone?
The IUPAC name of 1-[4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)ethyl]anilino]phenyl]ethanone (CID 162163081) is 1-[4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)ethyl]anilino]phenyl]ethanone.
What is the SMILES notation for 1-[4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)ethyl]anilino]phenyl]ethanone?
The canonical SMILES for 1-[4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)ethyl]anilino]phenyl]ethanone is CC1CCN(c2ccc(C(=O)Cc3ccc(Nc4ccc(CC(=O)c5n[nH]c6c5CCC6)cc4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)ethyl]anilino]phenyl]ethanone?
The InChIKey is AKFAYFFNABKRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O2/c1-23-17-19-38(20-18-23)29-15-9-26(10-16-29)32(39)21-24-5-11-27(12-6-24)35-28-13-7-25(8-14-28)22-33(40)34-30-3-2-4-31(30)36-37-34/h5-16,23,35H,2-4,17-22H2,1H3,(H,36,37).
What are the key properties of 1-[4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)ethyl]anilino]phenyl]ethanone?
1-[4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)ethyl]anilino]phenyl]ethanone has a molecular weight of 532.69 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)ethyl]anilino]phenyl]ethanone is sourced from PubChem (CID 162163081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).