3-[1-(3-methylbenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C25H32N4O2 — CID 24794204

IUPAC3-[1-(3-methylbenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1cccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1
InChIInChI=1S/C25H32N4O2/c1-20-6-4-8-22(18-20)25(31)29-13-5-7-21(19-29)10-11-24(30)28-16-14-27(15-17-28)23-9-2-3-12-26-23/h2-4,6,8-9,12,18,21H,5,7,10-11,13-17,19H2,1H3
InChIKeyANCKSIPQZZGQHK-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.37
Rot. Bonds5

About 3-[1-(3-methylbenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

3-[1-(3-methylbenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 24794204) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 3-[1-(3-methylbenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[1-(3-methylbenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID24794204
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name3-[1-(3-methylbenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1cccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1
InChIInChI=1S/C25H32N4O2/c1-20-6-4-8-22(18-20)25(31)29-13-5-7-21(19-29)10-11-24(30)28-16-14-27(15-17-28)23-9-2-3-12-26-23/h2-4,6,8-9,12,18,21H,5,7,10-11,13-17,19H2,1H3
InChIKeyANCKSIPQZZGQHK-UHFFFAOYSA-N
XLogP3.37
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methylbenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[1-(3-methylbenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 24794204) is 3-[1-(3-methylbenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[1-(3-methylbenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[1-(3-methylbenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is Cc1cccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1.
What is the InChIKey of 3-[1-(3-methylbenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is ANCKSIPQZZGQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-20-6-4-8-22(18-20)25(31)29-13-5-7-21(19-29)10-11-24(30)28-16-14-27(15-17-28)23-9-2-3-12-26-23/h2-4,6,8-9,12,18,21H,5,7,10-11,13-17,19H2,1H3.
What are the key properties of 3-[1-(3-methylbenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
3-[1-(3-methylbenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 420.56 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylbenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 24794204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).