N-[(3R,3aS,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide

C14H20N4O3 — CID 133142217

IUPACN-[(3R,3aS,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)N1C[C@@H](NC(=O)c2nccn2C)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C14H20N4O3/c1-9(19)18-8-10(12-11(18)4-3-7-21-12)16-14(20)13-15-5-6-17(13)2/h5-6,10-12H,3-4,7-8H2,1-2H3,(H,16,20)/t10-,11+,12+/m1/s1
InChIKeyLRFDSZHOJNIPHR-WOPDTQHZSA-N
MW292.34 g/mol
LogP-0.07
Rot. Bonds2

About N-[(3R,3aS,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide

N-[(3R,3aS,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 133142217) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is N-[(3R,3aS,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,3aS,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
PubChem CID133142217
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC NameN-[(3R,3aS,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)N1C[C@@H](NC(=O)c2nccn2C)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C14H20N4O3/c1-9(19)18-8-10(12-11(18)4-3-7-21-12)16-14(20)13-15-5-6-17(13)2/h5-6,10-12H,3-4,7-8H2,1-2H3,(H,16,20)/t10-,11+,12+/m1/s1
InChIKeyLRFDSZHOJNIPHR-WOPDTQHZSA-N
XLogP-0.07
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3R,3aS,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide with MolForge

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Related Compounds

1-[2-(1-Methylimidazol-2-yl)ethyl]-3-[2-(oxan-2-yl)ethyl]urea
CID 75451372
N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 97379097
N-[[(1R,3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide
CID 97459850
N-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide
CID 97459851
N-[[(1R,3aR,7aR)-5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide
CID 97459852
(3R,3aS,7aR)-N,N-diethyl-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97460287
(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460310
2-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 45501909
N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127023137
1-[(2R,3S)-2-ethyloxolan-3-yl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-ylmethyl)urea
CID 164636529
N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-morpholin-4-ylacetamide
CID 128995278
N-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155831397

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aS,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[(3R,3aS,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide (CID 133142217) is N-[(3R,3aS,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[(3R,3aS,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[(3R,3aS,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide is CC(=O)N1C[C@@H](NC(=O)c2nccn2C)[C@@H]2OCCC[C@@H]21.
What is the InChIKey of N-[(3R,3aS,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is LRFDSZHOJNIPHR-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-9(19)18-8-10(12-11(18)4-3-7-21-12)16-14(20)13-15-5-6-17(13)2/h5-6,10-12H,3-4,7-8H2,1-2H3,(H,16,20)/t10-,11+,12+/m1/s1.
What are the key properties of N-[(3R,3aS,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide?
N-[(3R,3aS,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 292.34 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aS,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 133142217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).