N-[(3S,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide

C12H18N4O2 — CID 97379878

IUPACN-[(3S,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCn1ccnc1C(=O)N[C@H]1CN[C@@H]2CCCO[C@H]12
InChIInChI=1S/C12H18N4O2/c1-16-5-4-13-11(16)12(17)15-9-7-14-8-3-2-6-18-10(8)9/h4-5,8-10,14H,2-3,6-7H2,1H3,(H,15,17)/t8-,9+,10+/m1/s1
InChIKeyJZLFBXNWMQTWQU-UTLUCORTSA-N
MW250.30 g/mol
LogP-0.33
Rot. Bonds2

About N-[(3S,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide

N-[(3S,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 97379878) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-[(3S,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
PubChem CID97379878
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC NameN-[(3S,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCn1ccnc1C(=O)N[C@H]1CN[C@@H]2CCCO[C@H]12
InChIInChI=1S/C12H18N4O2/c1-16-5-4-13-11(16)12(17)15-9-7-14-8-3-2-6-18-10(8)9/h4-5,8-10,14H,2-3,6-7H2,1H3,(H,15,17)/t8-,9+,10+/m1/s1
InChIKeyJZLFBXNWMQTWQU-UTLUCORTSA-N
XLogP-0.33
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide with MolForge

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Related Compounds

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-[(3R,3aR,7aR)-1-[(3R)-oxolan-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 97460444
N-[(3S,3aR,7aR)-1-[(3S)-oxolan-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 97461365
N-[(3R,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]pyridine-3-carboxamide;dihydrochloride
CID 127021534
N-cyclopentyl-1-methylimidazole-2-carboxamide
CID 78994269
formic acid;1-methyl-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]imidazole-2-carboxamide
CID 154911071
N-[(3S,4R)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-1-methylimidazole-2-carboxamide
CID 133266265
N-[4-(1-methylimidazole-2-carbonyl)phenyl]oxolane-2-carboxamide
CID 51187686
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
N-[(4aS,8R,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridin-8-yl]pyridine-4-carboxamide;dihydrochloride
CID 155843708
9-azabicyclo[3.3.1]nonan-3-yl-(1-methylimidazol-2-yl)methanone
CID 171937463
N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylimidazole-2-carboxamide
CID 155493966

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[(3S,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide (CID 97379878) is N-[(3S,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[(3S,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[(3S,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide is Cn1ccnc1C(=O)N[C@H]1CN[C@@H]2CCCO[C@H]12.
What is the InChIKey of N-[(3S,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is JZLFBXNWMQTWQU-UTLUCORTSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-16-5-4-13-11(16)12(17)15-9-7-14-8-3-2-6-18-10(8)9/h4-5,8-10,14H,2-3,6-7H2,1H3,(H,15,17)/t8-,9+,10+/m1/s1.
What are the key properties of N-[(3S,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide?
N-[(3S,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 250.30 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 97379878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).