N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]furan-3-carboxamide

C22H25ClN2O6 — CID 129207314

IUPACN-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]furan-3-carboxamide
SMILESCC1(C)O[C@@H]2[C@@H](CNC3OC3c3ccccc3Cl)OC[C@]2(CNC(=O)c2ccoc2)O1
InChIInChI=1S/C22H25ClN2O6/c1-21(2)30-18-16(9-24-20-17(29-20)14-5-3-4-6-15(14)23)28-12-22(18,31-21)11-25-19(26)13-7-8-27-10-13/h3-8,10,16-18,20,24H,9,11-12H2,1-2H3,(H,25,26)/t16-,17?,18-,20?,22+/m1/s1
InChIKeySCXQNMUDJAOHKM-RKNAOSRDSA-N
MW448.90 g/mol
LogP2.64
Rot. Bonds7

About N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]furan-3-carboxamide

N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]furan-3-carboxamide (PubChem CID 129207314) has the molecular formula C22H25ClN2O6 and a molecular weight of 448.90 g/mol. Its IUPAC name is N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]furan-3-carboxamide
PubChem CID129207314
Molecular FormulaC22H25ClN2O6
Molecular Weight448.90 g/mol
Exact Mass448.14
IUPAC NameN-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]furan-3-carboxamide
SMILESCC1(C)O[C@@H]2[C@@H](CNC3OC3c3ccccc3Cl)OC[C@]2(CNC(=O)c2ccoc2)O1
InChIInChI=1S/C22H25ClN2O6/c1-21(2)30-18-16(9-24-20-17(29-20)14-5-3-4-6-15(14)23)28-12-22(18,31-21)11-25-19(26)13-7-8-27-10-13/h3-8,10,16-18,20,24H,9,11-12H2,1-2H3,(H,25,26)/t16-,17?,18-,20?,22+/m1/s1
InChIKeySCXQNMUDJAOHKM-RKNAOSRDSA-N
XLogP2.64
TPSA94.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]furan-3-carboxamide with MolForge

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Related Compounds

N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]-4-(trifluoromethyl)benzamide
CID 129207173
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-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2,4,6-trichlorobenzamide
CID 118652180
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-[[(3aS,6R,6aR)-6-[[[(3-chlorophenyl)-hydroxymethyl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]benzamide
CID 129207221
N-[[(3aS,6R,6aR)-2,2-dimethyl-6-[[(4-phenylbenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]pyridazine-4-carboxamide
CID 118652106
N-[[1-(2-chloroethyl)cyclopropyl]methyl]furan-3-carboxamide
CID 114758169
N-[(2-methylpyrrolidin-2-yl)methyl]furan-3-carboxamide
CID 114761851
N-[[(2R,3R,4S)-4-[[(2-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]pyridazine-4-carboxamide
CID 118652260
N-[(3-hydroxyoxolan-3-yl)methyl]furan-3-carboxamide
CID 103848998
2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[[(4-methoxybenzoyl)amino]methyl]oxolan-2-yl]methyl]benzamide
CID 118648786
N-(2-chloro-2-cyclopropylethyl)furan-3-carboxamide
CID 114305001

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]furan-3-carboxamide?
The IUPAC name of N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]furan-3-carboxamide (CID 129207314) is N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]furan-3-carboxamide.
What is the SMILES notation for N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]furan-3-carboxamide?
The canonical SMILES for N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]furan-3-carboxamide is CC1(C)O[C@@H]2[C@@H](CNC3OC3c3ccccc3Cl)OC[C@]2(CNC(=O)c2ccoc2)O1.
What is the InChIKey of N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]furan-3-carboxamide?
The InChIKey is SCXQNMUDJAOHKM-RKNAOSRDSA-N. The full InChI is InChI=1S/C22H25ClN2O6/c1-21(2)30-18-16(9-24-20-17(29-20)14-5-3-4-6-15(14)23)28-12-22(18,31-21)11-25-19(26)13-7-8-27-10-13/h3-8,10,16-18,20,24H,9,11-12H2,1-2H3,(H,25,26)/t16-,17?,18-,20?,22+/m1/s1.
What are the key properties of N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]furan-3-carboxamide?
N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]furan-3-carboxamide has a molecular weight of 448.90 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,6R,6aR)-6-[[[3-(2-chlorophenyl)oxiran-2-yl]amino]methyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl]furan-3-carboxamide is sourced from PubChem (CID 129207314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).