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

C16H21N5O3 — CID 97461372

IUPACN-[(3R,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,2-oxazole-5-carboxamide
SMILESCn1ccnc1CN1C[C@@H](NC(=O)c2ccno2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C16H21N5O3/c1-20-7-6-17-14(20)10-21-9-11(15-12(21)3-2-8-23-15)19-16(22)13-4-5-18-24-13/h4-7,11-12,15H,2-3,8-10H2,1H3,(H,19,22)/t11-,12+,15+/m1/s1
InChIKeyDMCIPQCEHZDJOG-XUJVJEKNSA-N
MW331.38 g/mol
LogP0.57
Rot. Bonds4

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

N-[(3R,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,2-oxazole-5-carboxamide (PubChem CID 97461372) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is N-[(3R,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,2-oxazole-5-carboxamide
PubChem CID97461372
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC NameN-[(3R,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,2-oxazole-5-carboxamide
SMILESCn1ccnc1CN1C[C@@H](NC(=O)c2ccno2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C16H21N5O3/c1-20-7-6-17-14(20)10-21-9-11(15-12(21)3-2-8-23-15)19-16(22)13-4-5-18-24-13/h4-7,11-12,15H,2-3,8-10H2,1H3,(H,19,22)/t11-,12+,15+/m1/s1
InChIKeyDMCIPQCEHZDJOG-XUJVJEKNSA-N
XLogP0.57
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[(3R,3aR,7aR)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,2-oxazole-5-carboxamide
CID 98777437
N-[(3S,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155851293
(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;tris(2,2,2-trifluoroacetic acid)
CID 127022532
N-[(3R,3aR,7aR)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide
CID 124521539
N-[(3R,3aR,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 97379074
N-[(3R,3aS,7aS)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide
CID 124818685
N-[(3S,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,2-oxazole-5-carboxamide;hydrochloride
CID 127021159
N-[(3S,3aS,7aS)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 171672488
3-[(3R,3aR,7aR)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
CID 97460357
N-[(3S,3aS,7aS)-1-[(5-methylfuran-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155863809
N-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155863901
N-[(3R,3aS,7aS)-1-[(5-methylfuran-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide
CID 97461353

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(3R,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,2-oxazole-5-carboxamide (CID 97461372) is N-[(3R,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(3R,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(3R,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,2-oxazole-5-carboxamide is Cn1ccnc1CN1C[C@@H](NC(=O)c2ccno2)[C@@H]2OCCC[C@@H]21.
What is the InChIKey of N-[(3R,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is DMCIPQCEHZDJOG-XUJVJEKNSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-20-7-6-17-14(20)10-21-9-11(15-12(21)3-2-8-23-15)19-16(22)13-4-5-18-24-13/h4-7,11-12,15H,2-3,8-10H2,1H3,(H,19,22)/t11-,12+,15+/m1/s1.
What are the key properties of N-[(3R,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,2-oxazole-5-carboxamide?
N-[(3R,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 331.38 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 97461372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).