N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide

C42H49N3O4 — CID 4604277

IUPACN-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
SMILESCC1C(CN2CC3(C)CC2CC(C)(C)C3)OC(c2ccc(-c3cccc(CNC(=O)c4cccnc4)c3)cc2)OC1c1ccc(CO)cc1
InChIInChI=1S/C42H49N3O4/c1-28-37(24-45-27-42(4)21-36(45)20-41(2,3)26-42)48-40(49-38(28)32-12-10-29(25-46)11-13-32)33-16-14-31(15-17-33)34-8-5-7-30(19-34)22-44-39(47)35-9-6-18-43-23-35/h5-19,23,28,36-38,40,46H,20-22,24-27H2,1-4H3,(H,44,47)
InChIKeyKEARQGXTQSFVMR-UHFFFAOYSA-N
MW659.87 g/mol
LogP7.86
Rot. Bonds9

About N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide

N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 4604277) has the molecular formula C42H49N3O4 and a molecular weight of 659.87 g/mol. Its IUPAC name is N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
PubChem CID4604277
Molecular FormulaC42H49N3O4
Molecular Weight659.87 g/mol
Exact Mass659.37
IUPAC NameN-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
SMILESCC1C(CN2CC3(C)CC2CC(C)(C)C3)OC(c2ccc(-c3cccc(CNC(=O)c4cccnc4)c3)cc2)OC1c1ccc(CO)cc1
InChIInChI=1S/C42H49N3O4/c1-28-37(24-45-27-42(4)21-36(45)20-41(2,3)26-42)48-40(49-38(28)32-12-10-29(25-46)11-13-32)33-16-14-31(15-17-33)34-8-5-7-30(19-34)22-44-39(47)35-9-6-18-43-23-35/h5-19,23,28,36-38,40,46H,20-22,24-27H2,1-4H3,(H,44,47)
InChIKeyKEARQGXTQSFVMR-UHFFFAOYSA-N
XLogP7.86
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.87
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 6705663
N-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6690211
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
prop-2-enyl N-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 6684488
1-(1-adamantyl)-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 3392697
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
2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4189527
N-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6690219
[4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 5147427
N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 6683184
N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 4061972

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (CID 4604277) is N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is CC1C(CN2CC3(C)CC2CC(C)(C)C3)OC(c2ccc(-c3cccc(CNC(=O)c4cccnc4)c3)cc2)OC1c1ccc(CO)cc1.
What is the InChIKey of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is KEARQGXTQSFVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N3O4/c1-28-37(24-45-27-42(4)21-36(45)20-41(2,3)26-42)48-40(49-38(28)32-12-10-29(25-46)11-13-32)33-16-14-31(15-17-33)34-8-5-7-30(19-34)22-44-39(47)35-9-6-18-43-23-35/h5-19,23,28,36-38,40,46H,20-22,24-27H2,1-4H3,(H,44,47).
What are the key properties of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?
N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 659.87 g/mol, XLogP of 7.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 4604277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).