(6R)-6-(3-phenoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazinane-2,4-dione

C27H28N4O3 — CID 25409156

IUPAC(6R)-6-(3-phenoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazinane-2,4-dione
SMILESO=C1C[C@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H28N4O3/c32-26-19-25(21-8-7-13-24(18-21)34-23-11-5-2-6-12-23)28-27(33)31(26)20-29-14-16-30(17-15-29)22-9-3-1-4-10-22/h1-13,18,25H,14-17,19-20H2,(H,28,33)/t25-/m1/s1
InChIKeyRPKQRKCMLGTJIH-RUZDIDTESA-N
MW456.55 g/mol
LogP4.24
Rot. Bonds6

About (6R)-6-(3-phenoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazinane-2,4-dione

(6R)-6-(3-phenoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazinane-2,4-dione (PubChem CID 25409156) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is (6R)-6-(3-phenoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name(6R)-6-(3-phenoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazinane-2,4-dione
PubChem CID25409156
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name(6R)-6-(3-phenoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazinane-2,4-dione
SMILESO=C1C[C@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H28N4O3/c32-26-19-25(21-8-7-13-24(18-21)34-23-11-5-2-6-12-23)28-27(33)31(26)20-29-14-16-30(17-15-29)22-9-3-1-4-10-22/h1-13,18,25H,14-17,19-20H2,(H,28,33)/t25-/m1/s1
InChIKeyRPKQRKCMLGTJIH-RUZDIDTESA-N
XLogP4.24
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(3-phenoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of (6R)-6-(3-phenoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazinane-2,4-dione (CID 25409156) is (6R)-6-(3-phenoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for (6R)-6-(3-phenoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for (6R)-6-(3-phenoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazinane-2,4-dione is O=C1C[C@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of (6R)-6-(3-phenoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazinane-2,4-dione?
The InChIKey is RPKQRKCMLGTJIH-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28N4O3/c32-26-19-25(21-8-7-13-24(18-21)34-23-11-5-2-6-12-23)28-27(33)31(26)20-29-14-16-30(17-15-29)22-9-3-1-4-10-22/h1-13,18,25H,14-17,19-20H2,(H,28,33)/t25-/m1/s1.
What are the key properties of (6R)-6-(3-phenoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazinane-2,4-dione?
(6R)-6-(3-phenoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazinane-2,4-dione has a molecular weight of 456.55 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(3-phenoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 25409156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).