(3aS,7R,7aR)-N,N-diethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine

C16H28N4O — CID 97461294

IUPAC(3aS,7R,7aR)-N,N-diethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine
SMILESCCN(CC)[C@H]1COC[C@@H]2CN(Cc3nccn3C)C[C@@H]21
InChIInChI=1S/C16H28N4O/c1-4-20(5-2)15-12-21-11-13-8-19(9-14(13)15)10-16-17-6-7-18(16)3/h6-7,13-15H,4-5,8-12H2,1-3H3/t13-,14-,15-/m0/s1
InChIKeyZAEBOXYCECUXFD-KKUMJFAQSA-N
MW292.43 g/mol
LogP1.21
Rot. Bonds5

About (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine

(3aS,7R,7aR)-N,N-diethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine (PubChem CID 97461294) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine.

Molecular Properties

Compound Name(3aS,7R,7aR)-N,N-diethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine
PubChem CID97461294
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name(3aS,7R,7aR)-N,N-diethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine
SMILESCCN(CC)[C@H]1COC[C@@H]2CN(Cc3nccn3C)C[C@@H]21
InChIInChI=1S/C16H28N4O/c1-4-20(5-2)15-12-21-11-13-8-19(9-14(13)15)10-16-17-6-7-18(16)3/h6-7,13-15H,4-5,8-12H2,1-3H3/t13-,14-,15-/m0/s1
InChIKeyZAEBOXYCECUXFD-KKUMJFAQSA-N
XLogP1.21
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine with MolForge

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Related Compounds

4-(1-methyl-1H-imidazol-2-yl)-1-[2-(tetrahydro-3-furanyl)ethyl]piperidine
CID 70751123
(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
(3aR,7aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 97508589
(3aR,6aS)-1'-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-1-ethylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]
CID 138012801
(3aR,7S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155853235
(3S)-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 134689925
1-Methyl-4-[1-(oxolan-2-ylmethyl)imidazol-2-yl]piperidine
CID 53792722
2-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)propyl]-5-ethyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 139297485
5-ethyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine;7-ethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 145201981
7-(2,3,3-trimethylbutan-2-yl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;(5R)-8-(2,3,3-trimethylbutan-2-yl)-3-oxa-8-azabicyclo[3.2.1]octane
CID 161291744
N-[(1-ethylimidazol-2-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine
CID 45218372

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine?
The IUPAC name of (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine (CID 97461294) is (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine.
What is the SMILES notation for (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine?
The canonical SMILES for (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine is CCN(CC)[C@H]1COC[C@@H]2CN(Cc3nccn3C)C[C@@H]21.
What is the InChIKey of (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine?
The InChIKey is ZAEBOXYCECUXFD-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H28N4O/c1-4-20(5-2)15-12-21-11-13-8-19(9-14(13)15)10-16-17-6-7-18(16)3/h6-7,13-15H,4-5,8-12H2,1-3H3/t13-,14-,15-/m0/s1.
What are the key properties of (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine?
(3aS,7R,7aR)-N,N-diethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine has a molecular weight of 292.43 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-N,N-diethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine is sourced from PubChem (CID 97461294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).