N-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide

C37H41N3O4 — CID 6705900

IUPACN-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)c3ccccc3)cc2)O[C@H]1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C37H41N3O4/c1-27-34(25-40-22-20-39(21-23-40)24-28-8-4-2-5-9-28)43-37(44-35(27)30-14-12-29(26-41)13-15-30)32-16-18-33(19-17-32)38-36(42)31-10-6-3-7-11-31/h2-19,27,34-35,37,41H,20-26H2,1H3,(H,38,42)/t27-,34+,35?,37+/m1/s1
InChIKeyVTNAZDBQOHVYJB-DSIIXDFUSA-N
MW591.75 g/mol
LogP6.04
Rot. Bonds9

About N-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide

N-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 6705900) has the molecular formula C37H41N3O4 and a molecular weight of 591.75 g/mol. Its IUPAC name is N-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
PubChem CID6705900
Molecular FormulaC37H41N3O4
Molecular Weight591.75 g/mol
Exact Mass591.31
IUPAC NameN-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)c3ccccc3)cc2)O[C@H]1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C37H41N3O4/c1-27-34(25-40-22-20-39(21-23-40)24-28-8-4-2-5-9-28)43-37(44-35(27)30-14-12-29(26-41)13-15-30)32-16-18-33(19-17-32)38-36(42)31-10-6-3-7-11-31/h2-19,27,34-35,37,41H,20-26H2,1H3,(H,38,42)/t27-,34+,35?,37+/m1/s1
InChIKeyVTNAZDBQOHVYJB-DSIIXDFUSA-N
XLogP6.04
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide with MolForge

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Related Compounds

N-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
CID 5109302
N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
CID 4199071
1-benzyl-3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 3329018
4-[4-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6704809
4-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6705909
N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
CID 4133604
1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 5113410
N-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide
CID 5123326
N-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 6706964
1-benzyl-3-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 6685680
2-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 6705911
1-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 6685675

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?
The IUPAC name of N-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide (CID 6705900) is N-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide.
What is the SMILES notation for N-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?
The canonical SMILES for N-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)c3ccccc3)cc2)O[C@H]1CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?
The InChIKey is VTNAZDBQOHVYJB-DSIIXDFUSA-N. The full InChI is InChI=1S/C37H41N3O4/c1-27-34(25-40-22-20-39(21-23-40)24-28-8-4-2-5-9-28)43-37(44-35(27)30-14-12-29(26-41)13-15-30)32-16-18-33(19-17-32)38-36(42)31-10-6-3-7-11-31/h2-19,27,34-35,37,41H,20-26H2,1H3,(H,38,42)/t27-,34+,35?,37+/m1/s1.
What are the key properties of N-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?
N-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 591.75 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 6705900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).