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

C44H45N5O5 — CID 6692538

IUPACN-[[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
SMILESC[C@@H]1[C@H](CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)O[C@H](c2cccc(-c3cccc(CNC(=O)c4cccnc4)c3)c2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C44H45N5O5/c1-29-40(27-48-21-18-37(19-22-48)49-39-13-3-2-12-38(39)47-44(49)52)53-43(54-41(29)32-16-14-30(28-50)15-17-32)35-10-5-9-34(24-35)33-8-4-7-31(23-33)25-46-42(51)36-11-6-20-45-26-36/h2-17,20,23-24,26,29,37,40-41,43,50H,18-19,21-22,25,27-28H2,1H3,(H,46,51)(H,47,52)/t29-,40+,41+,43+/m1/s1
InChIKeyKBGUFQZOPOHTHD-QFRVFMCZSA-N
MW723.87 g/mol
LogP6.94
Rot. Bonds10

About 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

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 (PubChem CID 6692538) has the molecular formula C44H45N5O5 and a molecular weight of 723.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID6692538
Molecular FormulaC44H45N5O5
Molecular Weight723.87 g/mol
Exact Mass723.34
IUPAC NameN-[[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
SMILESC[C@@H]1[C@H](CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)O[C@H](c2cccc(-c3cccc(CNC(=O)c4cccnc4)c3)c2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C44H45N5O5/c1-29-40(27-48-21-18-37(19-22-48)49-39-13-3-2-12-38(39)47-44(49)52)53-43(54-41(29)32-16-14-30(28-50)15-17-32)35-10-5-9-34(24-35)33-8-4-7-31(23-33)25-46-42(51)36-11-6-20-45-26-36/h2-17,20,23-24,26,29,37,40-41,43,50H,18-19,21-22,25,27-28H2,1H3,(H,46,51)(H,47,52)/t29-,40+,41+,43+/m1/s1
InChIKeyKBGUFQZOPOHTHD-QFRVFMCZSA-N
XLogP6.94
TPSA121.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.87
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

N-[[3-[4-[(2S,4R,5R,6S)-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]benzamide
CID 6686741
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]acetamide
CID 6692541
3-[1-[[(2R,4R,5S,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 6692530
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
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
[(2S)-1-[[3-[3-[(2S,4R,5R,6S)-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]methylamino]-1-oxopropan-2-yl] acetate
CID 6686788
4-[[3-[4-[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]methylamino]-4-oxobutanoic acid
CID 5095787
N-[[2-[4-[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]benzamide
CID 4063271
N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6698051
1-(1-adamantyl)-3-[[3-[4-[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]urea
CID 5004680
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1[C@H](CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)O[C@H](c2cccc(-c3cccc(CNC(=O)c4cccnc4)c3)c2)O[C@@H]1c1ccc(CO)cc1.
What is the InChIKey of 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?
The InChIKey is KBGUFQZOPOHTHD-QFRVFMCZSA-N. The full InChI is InChI=1S/C44H45N5O5/c1-29-40(27-48-21-18-37(19-22-48)49-39-13-3-2-12-38(39)47-44(49)52)53-43(54-41(29)32-16-14-30(28-50)15-17-32)35-10-5-9-34(24-35)33-8-4-7-31(23-33)25-46-42(51)36-11-6-20-45-26-36/h2-17,20,23-24,26,29,37,40-41,43,50H,18-19,21-22,25,27-28H2,1H3,(H,46,51)(H,47,52)/t29-,40+,41+,43+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 723.87 g/mol, XLogP of 6.94, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 6692538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).