N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]pyridine-3-carboxamide

C22H27N3O5 — CID 129206668

IUPACN-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]pyridine-3-carboxamide
SMILESCC1(C)OCCO[C@H](CNC(=O)c2cccnc2)[C@H](CNC(=O)c2ccccc2)O1
InChIInChI=1S/C22H27N3O5/c1-22(2)29-12-11-28-18(14-24-21(27)17-9-6-10-23-13-17)19(30-22)15-25-20(26)16-7-4-3-5-8-16/h3-10,13,18-19H,11-12,14-15H2,1-2H3,(H,24,27)(H,25,26)/t18-,19+/m1/s1
InChIKeyTVXFXCKMMKRMLI-MOPGFXCFSA-N
MW413.47 g/mol
LogP1.78
Rot. Bonds6

About N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]pyridine-3-carboxamide

N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]pyridine-3-carboxamide (PubChem CID 129206668) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]pyridine-3-carboxamide
PubChem CID129206668
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC NameN-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]pyridine-3-carboxamide
SMILESCC1(C)OCCO[C@H](CNC(=O)c2cccnc2)[C@H](CNC(=O)c2ccccc2)O1
InChIInChI=1S/C22H27N3O5/c1-22(2)29-12-11-28-18(14-24-21(27)17-9-6-10-23-13-17)19(30-22)15-25-20(26)16-7-4-3-5-8-16/h3-10,13,18-19H,11-12,14-15H2,1-2H3,(H,24,27)(H,25,26)/t18-,19+/m1/s1
InChIKeyTVXFXCKMMKRMLI-MOPGFXCFSA-N
XLogP1.78
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3-chloropyridine-4-carboxamide
CID 129207056
N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3,5-dichloropyridine-4-carboxamide
CID 129206748
N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-bromobenzamide
CID 129207170
N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-2-cyanobenzamide
CID 129206986
N-[[(4S,5R)-5-[[(2-bromophenyl)sulfonylamino]methyl]-2,2-dimethyl-1,3,6-trioxocan-4-yl]methyl]benzamide
CID 129207069
N-[(3,4-dihydroxyoxan-2-yl)methyl]pyridine-3-carboxamide
CID 171557176
2-chloro-N-[[(4S,5R)-2,2-dimethyl-4-[(3-phenylpropanoylamino)methyl]-1,3,6-trioxocan-5-yl]methyl]benzamide
CID 129206702
N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]pyrimidine-5-carboxamide
CID 118652175
N-[(3-methyloxetan-3-yl)methyl]pyridine-3-carboxamide
CID 78956674
N-(2-phenylpropyl)pyridine-3-carboxamide
CID 46446505
N-benzylpyridine-3-carboxamide chloride
CID 21204170
N-[[(7S)-2-methyl-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyridine-3-carboxamide
CID 124813942

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]pyridine-3-carboxamide (CID 129206668) is N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]pyridine-3-carboxamide is CC1(C)OCCO[C@H](CNC(=O)c2cccnc2)[C@H](CNC(=O)c2ccccc2)O1.
What is the InChIKey of N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]pyridine-3-carboxamide?
The InChIKey is TVXFXCKMMKRMLI-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-22(2)29-12-11-28-18(14-24-21(27)17-9-6-10-23-13-17)19(30-22)15-25-20(26)16-7-4-3-5-8-16/h3-10,13,18-19H,11-12,14-15H2,1-2H3,(H,24,27)(H,25,26)/t18-,19+/m1/s1.
What are the key properties of N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]pyridine-3-carboxamide?
N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]pyridine-3-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 129206668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).