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

C22H26ClN3O5 — CID 129207056

IUPACN-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3-chloropyridine-4-carboxamide
SMILESCC1(C)OCCO[C@H](CNC(=O)c2ccncc2Cl)[C@H](CNC(=O)c2ccccc2)O1
InChIInChI=1S/C22H26ClN3O5/c1-22(2)30-11-10-29-18(13-26-21(28)16-8-9-24-12-17(16)23)19(31-22)14-25-20(27)15-6-4-3-5-7-15/h3-9,12,18-19H,10-11,13-14H2,1-2H3,(H,25,27)(H,26,28)/t18-,19+/m1/s1
InChIKeyLXDOXGDJORGMPN-MOPGFXCFSA-N
MW447.92 g/mol
LogP2.43
Rot. Bonds6

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

N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3-chloropyridine-4-carboxamide (PubChem CID 129207056) has the molecular formula C22H26ClN3O5 and a molecular weight of 447.92 g/mol. Its IUPAC name is N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3-chloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3-chloropyridine-4-carboxamide
PubChem CID129207056
Molecular FormulaC22H26ClN3O5
Molecular Weight447.92 g/mol
Exact Mass447.16
IUPAC NameN-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3-chloropyridine-4-carboxamide
SMILESCC1(C)OCCO[C@H](CNC(=O)c2ccncc2Cl)[C@H](CNC(=O)c2ccccc2)O1
InChIInChI=1S/C22H26ClN3O5/c1-22(2)30-11-10-29-18(13-26-21(28)16-8-9-24-12-17(16)23)19(31-22)14-25-20(27)15-6-4-3-5-7-15/h3-9,12,18-19H,10-11,13-14H2,1-2H3,(H,25,27)(H,26,28)/t18-,19+/m1/s1
InChIKeyLXDOXGDJORGMPN-MOPGFXCFSA-N
XLogP2.43
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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]pyridine-3-carboxamide
CID 129206668
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
2-chloro-N-[[(4S,5R)-2,2-dimethyl-4-[(3-phenylpropanoylamino)methyl]-1,3,6-trioxocan-5-yl]methyl]benzamide
CID 129206702
N-[[(4S,5R)-5-[[(2-bromophenyl)sulfonylamino]methyl]-2,2-dimethyl-1,3,6-trioxocan-4-yl]methyl]benzamide
CID 129207069
N-[[(3aS,6R,6aR)-6-[[(2-chlorobenzoyl)amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridine-4-carboxamide
CID 118652009
N-[[(2R,3S,4R)-4-[[benzoyl(hydroxy)amino]methyl]-3-hydroxy-4-methyloxolan-2-yl]methyl]-4-chloropyridine-3-carboxamide
CID 134466612
3-chloro-N-[2-(oxolan-2-yl)ethyl]pyridine-4-carboxamide
CID 66482577
3-chloro-N-[(4-hydroxycyclohexyl)methyl]pyridine-4-carboxamide
CID 106123323
3-chloro-N-[(2-methyl-2-thiophen-2-ylcyclopropyl)methyl]pyridine-4-carboxamide
CID 84585188
3-chloro-N-[(4-ethylmorpholin-2-yl)methyl]pyridine-4-carboxamide
CID 115667178

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3-chloropyridine-4-carboxamide?
The IUPAC name of N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3-chloropyridine-4-carboxamide (CID 129207056) is N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3-chloropyridine-4-carboxamide.
What is the SMILES notation for N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3-chloropyridine-4-carboxamide?
The canonical SMILES for N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3-chloropyridine-4-carboxamide is CC1(C)OCCO[C@H](CNC(=O)c2ccncc2Cl)[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]-3-chloropyridine-4-carboxamide?
The InChIKey is LXDOXGDJORGMPN-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H26ClN3O5/c1-22(2)30-11-10-29-18(13-26-21(28)16-8-9-24-12-17(16)23)19(31-22)14-25-20(27)15-6-4-3-5-7-15/h3-9,12,18-19H,10-11,13-14H2,1-2H3,(H,25,27)(H,26,28)/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]-3-chloropyridine-4-carboxamide?
N-[[(4S,5R)-4-(benzamidomethyl)-2,2-dimethyl-1,3,6-trioxocan-5-yl]methyl]-3-chloropyridine-4-carboxamide has a molecular weight of 447.92 g/mol, XLogP of 2.43, 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]-3-chloropyridine-4-carboxamide is sourced from PubChem (CID 129207056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).