N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide

C33H35N3O4 — CID 3627940

IUPACN-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
SMILESCC(c1ccccc1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)c3cccnc3)cc2)O1
InChIInChI=1S/C33H35N3O4/c1-23(25-7-4-3-5-8-25)36(2)21-30-19-31(26-12-10-24(22-37)11-13-26)40-33(39-30)27-14-16-29(17-15-27)35-32(38)28-9-6-18-34-20-28/h3-18,20,23,30-31,33,37H,19,21-22H2,1-2H3,(H,35,38)
InChIKeyXBGHJHRHZMFNBM-UHFFFAOYSA-N
MW537.66 g/mol
LogP6.06
Rot. Bonds9

About N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide

N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (PubChem CID 3627940) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
PubChem CID3627940
Molecular FormulaC33H35N3O4
Molecular Weight537.66 g/mol
Exact Mass537.26
IUPAC NameN-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
SMILESCC(c1ccccc1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)c3cccnc3)cc2)O1
InChIInChI=1S/C33H35N3O4/c1-23(25-7-4-3-5-8-25)36(2)21-30-19-31(26-12-10-24(22-37)11-13-26)40-33(39-30)27-14-16-29(17-15-27)35-32(38)28-9-6-18-34-20-28/h3-18,20,23,30-31,33,37H,19,21-22H2,1-2H3,(H,35,38)
InChIKeyXBGHJHRHZMFNBM-UHFFFAOYSA-N
XLogP6.06
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 6700714
N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 6707011
N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 4596652
N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 4209578
[(2S)-1-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6707678
7-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
CID 3930099
N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 6673713
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 4291571
N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 6706696
N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 6707452
N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 6704849
1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 5012426

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (CID 3627940) is N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is CC(c1ccccc1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)c3cccnc3)cc2)O1.
What is the InChIKey of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is XBGHJHRHZMFNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-23(25-7-4-3-5-8-25)36(2)21-30-19-31(26-12-10-24(22-37)11-13-26)40-33(39-30)27-14-16-29(17-15-27)35-32(38)28-9-6-18-34-20-28/h3-18,20,23,30-31,33,37H,19,21-22H2,1-2H3,(H,35,38).
What are the key properties of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide?
N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 3627940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).