[1-[[2-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-phenylpiperazin-1-yl)methanone

C42H46N4O3 — CID 142761942

IUPAC[1-[[2-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(C1CCc2ccccc2C1OC1c2ccccc2CCC1C(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C42H46N4O3/c47-41(45-27-23-43(24-28-45)33-13-3-1-4-14-33)37-21-19-31-11-7-9-17-35(31)39(37)49-40-36-18-10-8-12-32(36)20-22-38(40)42(48)46-29-25-44(26-30-46)34-15-5-2-6-16-34/h1-18,37-40H,19-30H2
InChIKeyVBCCIFRSKNPVKZ-UHFFFAOYSA-N
MW654.86 g/mol
LogP6.31
Rot. Bonds6

About [1-[[2-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-phenylpiperazin-1-yl)methanone

[1-[[2-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 142761942) has the molecular formula C42H46N4O3 and a molecular weight of 654.86 g/mol. Its IUPAC name is [1-[[2-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[[2-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID142761942
Molecular FormulaC42H46N4O3
Molecular Weight654.86 g/mol
Exact Mass654.36
IUPAC Name[1-[[2-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(C1CCc2ccccc2C1OC1c2ccccc2CCC1C(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C42H46N4O3/c47-41(45-27-23-43(24-28-45)33-13-3-1-4-14-33)37-21-19-31-11-7-9-17-35(31)39(37)49-40-36-18-10-8-12-32(36)20-22-38(40)42(48)46-29-25-44(26-30-46)34-15-5-2-6-16-34/h1-18,37-40H,19-30H2
InChIKeyVBCCIFRSKNPVKZ-UHFFFAOYSA-N
XLogP6.31
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [1-[[2-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 142761942) is [1-[[2-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[[2-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[[2-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-phenylpiperazin-1-yl)methanone is O=C(C1CCc2ccccc2C1OC1c2ccccc2CCC1C(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [1-[[2-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is VBCCIFRSKNPVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O3/c47-41(45-27-23-43(24-28-45)33-13-3-1-4-14-33)37-21-19-31-11-7-9-17-35(31)39(37)49-40-36-18-10-8-12-32(36)20-22-38(40)42(48)46-29-25-44(26-30-46)34-15-5-2-6-16-34/h1-18,37-40H,19-30H2.
What are the key properties of [1-[[2-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-phenylpiperazin-1-yl)methanone?
[1-[[2-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 654.86 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 142761942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).