1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-4-[4-methyl-5-(3-methylphenyl)-2-phenylcyclohexa-2,5-dien-1-yl]butan-1-one

C34H39N3O2 — CID 123510348

IUPAC1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-4-[4-methyl-5-(3-methylphenyl)-2-phenylcyclohexa-2,5-dien-1-yl]butan-1-one
SMILESCOc1ccnc(N2CCN(C(=O)CCCC3C=C(c4cccc(C)c4)C(C)C=C3c3ccccc3)CC2)c1
InChIInChI=1S/C34H39N3O2/c1-25-9-7-12-28(21-25)31-23-29(32(22-26(31)2)27-10-5-4-6-11-27)13-8-14-34(38)37-19-17-36(18-20-37)33-24-30(39-3)15-16-35-33/h4-7,9-12,15-16,21-24,26,29H,8,13-14,17-20H2,1-3H3
InChIKeyGOCARHYHKZDMIU-UHFFFAOYSA-N
MW521.71 g/mol
LogP6.65
Rot. Bonds8

About 1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-4-[4-methyl-5-(3-methylphenyl)-2-phenylcyclohexa-2,5-dien-1-yl]butan-1-one

1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-4-[4-methyl-5-(3-methylphenyl)-2-phenylcyclohexa-2,5-dien-1-yl]butan-1-one (PubChem CID 123510348) has the molecular formula C34H39N3O2 and a molecular weight of 521.71 g/mol. Its IUPAC name is 1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-4-[4-methyl-5-(3-methylphenyl)-2-phenylcyclohexa-2,5-dien-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-4-[4-methyl-5-(3-methylphenyl)-2-phenylcyclohexa-2,5-dien-1-yl]butan-1-one
PubChem CID123510348
Molecular FormulaC34H39N3O2
Molecular Weight521.71 g/mol
Exact Mass521.30
IUPAC Name1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-4-[4-methyl-5-(3-methylphenyl)-2-phenylcyclohexa-2,5-dien-1-yl]butan-1-one
SMILESCOc1ccnc(N2CCN(C(=O)CCCC3C=C(c4cccc(C)c4)C(C)C=C3c3ccccc3)CC2)c1
InChIInChI=1S/C34H39N3O2/c1-25-9-7-12-28(21-25)31-23-29(32(22-26(31)2)27-10-5-4-6-11-27)13-8-14-34(38)37-19-17-36(18-20-37)33-24-30(39-3)15-16-35-33/h4-7,9-12,15-16,21-24,26,29H,8,13-14,17-20H2,1-3H3
InChIKeyGOCARHYHKZDMIU-UHFFFAOYSA-N
XLogP6.65
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.71
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

3-(2-aminophenyl)-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120612990
2-amino-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone
CID 119877691
1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 122144748
3-(3-methoxyphenyl)-1-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 50840944
methyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate
CID 46091447
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 55524989
2-amino-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 120670166
4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 56537482
3-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 71996669
benzyl (7R)-4-(4-methoxy-2-pyridinyl)-7-methyl-1,4-diazepane-1-carboxylate
CID 121371685
[4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-phenylmethanone
CID 171920716
3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122342034

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-4-[4-methyl-5-(3-methylphenyl)-2-phenylcyclohexa-2,5-dien-1-yl]butan-1-one?
The IUPAC name of 1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-4-[4-methyl-5-(3-methylphenyl)-2-phenylcyclohexa-2,5-dien-1-yl]butan-1-one (CID 123510348) is 1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-4-[4-methyl-5-(3-methylphenyl)-2-phenylcyclohexa-2,5-dien-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-4-[4-methyl-5-(3-methylphenyl)-2-phenylcyclohexa-2,5-dien-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-4-[4-methyl-5-(3-methylphenyl)-2-phenylcyclohexa-2,5-dien-1-yl]butan-1-one is COc1ccnc(N2CCN(C(=O)CCCC3C=C(c4cccc(C)c4)C(C)C=C3c3ccccc3)CC2)c1.
What is the InChIKey of 1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-4-[4-methyl-5-(3-methylphenyl)-2-phenylcyclohexa-2,5-dien-1-yl]butan-1-one?
The InChIKey is GOCARHYHKZDMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O2/c1-25-9-7-12-28(21-25)31-23-29(32(22-26(31)2)27-10-5-4-6-11-27)13-8-14-34(38)37-19-17-36(18-20-37)33-24-30(39-3)15-16-35-33/h4-7,9-12,15-16,21-24,26,29H,8,13-14,17-20H2,1-3H3.
What are the key properties of 1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-4-[4-methyl-5-(3-methylphenyl)-2-phenylcyclohexa-2,5-dien-1-yl]butan-1-one?
1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-4-[4-methyl-5-(3-methylphenyl)-2-phenylcyclohexa-2,5-dien-1-yl]butan-1-one has a molecular weight of 521.71 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-4-[4-methyl-5-(3-methylphenyl)-2-phenylcyclohexa-2,5-dien-1-yl]butan-1-one is sourced from PubChem (CID 123510348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).