(3R,3aS,7aS)-5-[(1-methylimidazol-2-yl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine

C18H31N5O — CID 125192724

IUPAC(3R,3aS,7aS)-5-[(1-methylimidazol-2-yl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESCN1CCN(C[C@@H]2OC[C@H]3CCN(Cc4nccn4C)C[C@H]32)CC1
InChIInChI=1S/C18H31N5O/c1-20-7-9-22(10-8-20)12-17-16-11-23(5-3-15(16)14-24-17)13-18-19-4-6-21(18)2/h4,6,15-17H,3,5,7-14H2,1-2H3/t15-,16-,17+/m1/s1
InChIKeyASXIHRGWEMFVRL-ZACQAIPSSA-N
MW333.48 g/mol
LogP0.50
Rot. Bonds4

About (3R,3aS,7aS)-5-[(1-methylimidazol-2-yl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine

(3R,3aS,7aS)-5-[(1-methylimidazol-2-yl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (PubChem CID 125192724) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is (3R,3aS,7aS)-5-[(1-methylimidazol-2-yl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.

Molecular Properties

Compound Name(3R,3aS,7aS)-5-[(1-methylimidazol-2-yl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
PubChem CID125192724
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name(3R,3aS,7aS)-5-[(1-methylimidazol-2-yl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESCN1CCN(C[C@@H]2OC[C@H]3CCN(Cc4nccn4C)C[C@H]32)CC1
InChIInChI=1S/C18H31N5O/c1-20-7-9-22(10-8-20)12-17-16-11-23(5-3-15(16)14-24-17)13-18-19-4-6-21(18)2/h4,6,15-17H,3,5,7-14H2,1-2H3/t15-,16-,17+/m1/s1
InChIKeyASXIHRGWEMFVRL-ZACQAIPSSA-N
XLogP0.50
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,3aS,7aS)-5-[(1-methylimidazol-2-yl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine with MolForge

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Related Compounds

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
(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
2-[(1-Methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane
CID 118746912
3-[(2S,5S)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile
CID 60160421
2-(Cyclohexylmethyl)-4-[(1-methylimidazol-2-yl)methyl]morpholine
CID 45191713
2-(2-methyl-1H-imidazol-1-yl)-1-{2-[(4-methylpiperazino)methyl]-1-oxa-8-azaspiro[4.5]dec-8-yl}-1-ethanone
CID 124038643
1-Methyl-4-[1-(oxolan-2-ylmethyl)imidazol-2-yl]piperidine
CID 53792722
4-[3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2,3-dimethylbutyl]-8-(2,3-dimethylbutan-2-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 129272808
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

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aS)-5-[(1-methylimidazol-2-yl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The IUPAC name of (3R,3aS,7aS)-5-[(1-methylimidazol-2-yl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (CID 125192724) is (3R,3aS,7aS)-5-[(1-methylimidazol-2-yl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.
What is the SMILES notation for (3R,3aS,7aS)-5-[(1-methylimidazol-2-yl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The canonical SMILES for (3R,3aS,7aS)-5-[(1-methylimidazol-2-yl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is CN1CCN(C[C@@H]2OC[C@H]3CCN(Cc4nccn4C)C[C@H]32)CC1.
What is the InChIKey of (3R,3aS,7aS)-5-[(1-methylimidazol-2-yl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The InChIKey is ASXIHRGWEMFVRL-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H31N5O/c1-20-7-9-22(10-8-20)12-17-16-11-23(5-3-15(16)14-24-17)13-18-19-4-6-21(18)2/h4,6,15-17H,3,5,7-14H2,1-2H3/t15-,16-,17+/m1/s1.
What are the key properties of (3R,3aS,7aS)-5-[(1-methylimidazol-2-yl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
(3R,3aS,7aS)-5-[(1-methylimidazol-2-yl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine has a molecular weight of 333.48 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aS)-5-[(1-methylimidazol-2-yl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is sourced from PubChem (CID 125192724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).