(3aS,6aS)-N-(1H-imidazol-2-ylmethyl)-5-(2-methoxyacetyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

C14H21N5O3 — CID 133130655

IUPAC(3aS,6aS)-N-(1H-imidazol-2-ylmethyl)-5-(2-methoxyacetyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCOCC(=O)N1C[C@@H]2CNC[C@]2(C(=O)NCc2ncc[nH]2)C1
InChIInChI=1S/C14H21N5O3/c1-22-7-12(20)19-6-10-4-15-8-14(10,9-19)13(21)18-5-11-16-2-3-17-11/h2-3,10,15H,4-9H2,1H3,(H,16,17)(H,18,21)/t10-,14-/m0/s1
InChIKeyZUJYDEHYEIXJTF-HZMBPMFUSA-N
MW307.35 g/mol
LogP-1.28
Rot. Bonds5

About (3aS,6aS)-N-(1H-imidazol-2-ylmethyl)-5-(2-methoxyacetyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

(3aS,6aS)-N-(1H-imidazol-2-ylmethyl)-5-(2-methoxyacetyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 133130655) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3aS,6aS)-N-(1H-imidazol-2-ylmethyl)-5-(2-methoxyacetyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-N-(1H-imidazol-2-ylmethyl)-5-(2-methoxyacetyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
PubChem CID133130655
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name(3aS,6aS)-N-(1H-imidazol-2-ylmethyl)-5-(2-methoxyacetyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCOCC(=O)N1C[C@@H]2CNC[C@]2(C(=O)NCc2ncc[nH]2)C1
InChIInChI=1S/C14H21N5O3/c1-22-7-12(20)19-6-10-4-15-8-14(10,9-19)13(21)18-5-11-16-2-3-17-11/h2-3,10,15H,4-9H2,1H3,(H,16,17)(H,18,21)/t10-,14-/m0/s1
InChIKeyZUJYDEHYEIXJTF-HZMBPMFUSA-N
XLogP-1.28
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aR)-N-ethyl-5-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 50956233
1-[(3aR,6aR)-3a-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 50958213
(3aS,6aS)-5-acetyl-N-(3-pyridin-3-yloxypropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 133120548
trans-(1S,2S)-N-(1H-imidazol-2-ylmethyl)-2-methylcyclopropane-1-carboxamide
CID 130622379
1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 50963814
(3aR,6aR)-5-methyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 50948704
N-(1H-imidazol-2-ylmethyl)-3-propylpyrrolidine-3-carboxamide
CID 64529966
1-carbamothioyl-N-(1H-imidazol-2-ylmethyl)cyclopropane-1-carboxamide
CID 80591308
(3aS,6aS)-5-(cyclopropanecarbonyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 133116268
(3aR,6aR)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 50979830
1-(1H-imidazol-2-yl)-N-(2-methoxyethoxy)methanamine
CID 82711516
N-(1H-imidazol-2-ylmethyl)-4-methylpiperidine-1-carboxamide
CID 79163270

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N-(1H-imidazol-2-ylmethyl)-5-(2-methoxyacetyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,6aS)-N-(1H-imidazol-2-ylmethyl)-5-(2-methoxyacetyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (CID 133130655) is (3aS,6aS)-N-(1H-imidazol-2-ylmethyl)-5-(2-methoxyacetyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,6aS)-N-(1H-imidazol-2-ylmethyl)-5-(2-methoxyacetyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,6aS)-N-(1H-imidazol-2-ylmethyl)-5-(2-methoxyacetyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is COCC(=O)N1C[C@@H]2CNC[C@]2(C(=O)NCc2ncc[nH]2)C1.
What is the InChIKey of (3aS,6aS)-N-(1H-imidazol-2-ylmethyl)-5-(2-methoxyacetyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is ZUJYDEHYEIXJTF-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-22-7-12(20)19-6-10-4-15-8-14(10,9-19)13(21)18-5-11-16-2-3-17-11/h2-3,10,15H,4-9H2,1H3,(H,16,17)(H,18,21)/t10-,14-/m0/s1.
What are the key properties of (3aS,6aS)-N-(1H-imidazol-2-ylmethyl)-5-(2-methoxyacetyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
(3aS,6aS)-N-(1H-imidazol-2-ylmethyl)-5-(2-methoxyacetyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 307.35 g/mol, XLogP of -1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-N-(1H-imidazol-2-ylmethyl)-5-(2-methoxyacetyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 133130655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).