N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide

C37H41N3O4 — CID 6687596

IUPACN-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)c4cccnc4)c3)c2)O[C@H]1CN1CCCCC1
InChIInChI=1S/C37H41N3O4/c1-26-34(24-40-18-3-2-4-19-40)43-37(44-35(26)29-15-13-27(25-41)14-16-29)32-11-6-10-31(21-32)30-9-5-8-28(20-30)22-39-36(42)33-12-7-17-38-23-33/h5-17,20-21,23,26,34-35,37,41H,2-4,18-19,22,24-25H2,1H3,(H,39,42)/t26-,34+,35?,37+/m1/s1
InChIKeyZOYBGPQDBMATOH-SERZQCMPSA-N
MW591.75 g/mol
LogP6.45
Rot. Bonds9

About N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide

N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 6687596) has the molecular formula C37H41N3O4 and a molecular weight of 591.75 g/mol. Its IUPAC name is N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
PubChem CID6687596
Molecular FormulaC37H41N3O4
Molecular Weight591.75 g/mol
Exact Mass591.31
IUPAC NameN-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)c4cccnc4)c3)c2)O[C@H]1CN1CCCCC1
InChIInChI=1S/C37H41N3O4/c1-26-34(24-40-18-3-2-4-19-40)43-37(44-35(26)29-15-13-27(25-41)14-16-29)32-11-6-10-31(21-32)30-9-5-8-28(20-30)22-39-36(42)33-12-7-17-38-23-33/h5-17,20-21,23,26,34-35,37,41H,2-4,18-19,22,24-25H2,1H3,(H,39,42)/t26-,34+,35?,37+/m1/s1
InChIKeyZOYBGPQDBMATOH-SERZQCMPSA-N
XLogP6.45
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[[3-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 4189524
N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 6684564
N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 4998962
N-[[3-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
CID 4255469
N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 6692538
tert-butyl (2S)-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6691388
N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 4614435
2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4087109
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
5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 3636863
[(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6687592
N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 4217004

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (CID 6687596) is N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)c4cccnc4)c3)c2)O[C@H]1CN1CCCCC1.
What is the InChIKey of N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is ZOYBGPQDBMATOH-SERZQCMPSA-N. The full InChI is InChI=1S/C37H41N3O4/c1-26-34(24-40-18-3-2-4-19-40)43-37(44-35(26)29-15-13-27(25-41)14-16-29)32-11-6-10-31(21-32)30-9-5-8-28(20-30)22-39-36(42)33-12-7-17-38-23-33/h5-17,20-21,23,26,34-35,37,41H,2-4,18-19,22,24-25H2,1H3,(H,39,42)/t26-,34+,35?,37+/m1/s1.
What are the key properties of N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?
N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 591.75 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 6687596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).