(4-methylpiperazin-1-yl)-[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanone

C24H30N2O7 — CID 57414004

IUPAC(4-methylpiperazin-1-yl)-[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanone
SMILESCN1CCN(C(=O)c2cccc(-c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c2)CC1
InChIInChI=1S/C24H30N2O7/c1-25-9-11-26(12-10-25)23(31)17-4-2-3-16(13-17)15-5-7-18(8-6-15)32-24-22(30)21(29)20(28)19(14-27)33-24/h2-8,13,19-22,24,27-30H,9-12,14H2,1H3/t19-,20-,21+,22+,24+/m1/s1
InChIKeyXLNSFYPMFKMJFG-NTYLBUJVSA-N
MW458.51 g/mol
LogP-0.08
Rot. Bonds5

About (4-methylpiperazin-1-yl)-[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanone

(4-methylpiperazin-1-yl)-[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanone (PubChem CID 57414004) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanone
PubChem CID57414004
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name(4-methylpiperazin-1-yl)-[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanone
SMILESCN1CCN(C(=O)c2cccc(-c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c2)CC1
InChIInChI=1S/C24H30N2O7/c1-25-9-11-26(12-10-25)23(31)17-4-2-3-16(13-17)15-5-7-18(8-6-15)32-24-22(30)21(29)20(28)19(14-27)33-24/h2-8,13,19-22,24,27-30H,9-12,14H2,1H3/t19-,20-,21+,22+,24+/m1/s1
InChIKeyXLNSFYPMFKMJFG-NTYLBUJVSA-N
XLogP-0.08
TPSA122.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanone (CID 57414004) is (4-methylpiperazin-1-yl)-[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanone is CN1CCN(C(=O)c2cccc(-c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanone?
The InChIKey is XLNSFYPMFKMJFG-NTYLBUJVSA-N. The full InChI is InChI=1S/C24H30N2O7/c1-25-9-11-26(12-10-25)23(31)17-4-2-3-16(13-17)15-5-7-18(8-6-15)32-24-22(30)21(29)20(28)19(14-27)33-24/h2-8,13,19-22,24,27-30H,9-12,14H2,1H3/t19-,20-,21+,22+,24+/m1/s1.
What are the key properties of (4-methylpiperazin-1-yl)-[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanone?
(4-methylpiperazin-1-yl)-[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanone has a molecular weight of 458.51 g/mol, XLogP of -0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanone is sourced from PubChem (CID 57414004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).