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

C31H37N3O5 — CID 6704299

IUPACN-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
SMILESCOC[C@@H]1CCCN1C[C@H]1O[C@@H](c2ccc(NC(=O)c3cccnc3)cc2)OC(c2ccc(CO)cc2)[C@H]1C
InChIInChI=1S/C31H37N3O5/c1-21-28(18-34-16-4-6-27(34)20-37-2)38-31(39-29(21)23-9-7-22(19-35)8-10-23)24-11-13-26(14-12-24)33-30(36)25-5-3-15-32-17-25/h3,5,7-15,17,21,27-29,31,35H,4,6,16,18-20H2,1-2H3,(H,33,36)/t21-,27-,28+,29?,31+/m0/s1
InChIKeyNSXGSYPVAHLDPI-TZICFMIVSA-N
MW531.65 g/mol
LogP4.73
Rot. Bonds9

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

N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (PubChem CID 6704299) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
PubChem CID6704299
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC NameN-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
SMILESCOC[C@@H]1CCCN1C[C@H]1O[C@@H](c2ccc(NC(=O)c3cccnc3)cc2)OC(c2ccc(CO)cc2)[C@H]1C
InChIInChI=1S/C31H37N3O5/c1-21-28(18-34-16-4-6-27(34)20-37-2)38-31(39-29(21)23-9-7-22(19-35)8-10-23)24-11-13-26(14-12-24)33-30(36)25-5-3-15-32-17-25/h3,5,7-15,17,21,27-29,31,35H,4,6,16,18-20H2,1-2H3,(H,33,36)/t21-,27-,28+,29?,31+/m0/s1
InChIKeyNSXGSYPVAHLDPI-TZICFMIVSA-N
XLogP4.73
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 3690141
N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 4615017
N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 3659049
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 4231276
N-[3-[(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]pyridine-3-carboxamide
CID 6684518
1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 6705408
5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 3357707
N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 3601718
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 5086898
1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 4143993
N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 6704148
6-acetamido-N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide
CID 6704307

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (CID 6704299) is N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is COC[C@@H]1CCCN1C[C@H]1O[C@@H](c2ccc(NC(=O)c3cccnc3)cc2)OC(c2ccc(CO)cc2)[C@H]1C.
What is the InChIKey of N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is NSXGSYPVAHLDPI-TZICFMIVSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-21-28(18-34-16-4-6-27(34)20-37-2)38-31(39-29(21)23-9-7-22(19-35)8-10-23)24-11-13-26(14-12-24)33-30(36)25-5-3-15-32-17-25/h3,5,7-15,17,21,27-29,31,35H,4,6,16,18-20H2,1-2H3,(H,33,36)/t21-,27-,28+,29?,31+/m0/s1.
What are the key properties of N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide?
N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 531.65 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 6704299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).