4-[[3-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-hydroxypropoxy]phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide

C23H36N4O4 — CID 175641745

IUPAC4-[[3-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-hydroxypropoxy]phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(Cc2cccc(OCC(O)CN3C[C@H]4COC[C@H]4C3)c2)CC1
InChIInChI=1S/C23H36N4O4/c1-24(2)23(29)27-8-6-25(7-9-27)11-18-4-3-5-22(10-18)31-17-21(28)14-26-12-19-15-30-16-20(19)13-26/h3-5,10,19-21,28H,6-9,11-17H2,1-2H3/t19-,20+,21?
InChIKeyNDEQNPXWXVWXHN-WCRBZPEASA-N
MW432.57 g/mol
LogP0.80
Rot. Bonds7

About 4-[[3-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-hydroxypropoxy]phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide

4-[[3-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-hydroxypropoxy]phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 175641745) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is 4-[[3-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-hydroxypropoxy]phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-hydroxypropoxy]phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID175641745
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Name4-[[3-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-hydroxypropoxy]phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(Cc2cccc(OCC(O)CN3C[C@H]4COC[C@H]4C3)c2)CC1
InChIInChI=1S/C23H36N4O4/c1-24(2)23(29)27-8-6-25(7-9-27)11-18-4-3-5-22(10-18)31-17-21(28)14-26-12-19-15-30-16-20(19)13-26/h3-5,10,19-21,28H,6-9,11-17H2,1-2H3/t19-,20+,21?
InChIKeyNDEQNPXWXVWXHN-WCRBZPEASA-N
XLogP0.80
TPSA68.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-hydroxypropoxy]phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide with MolForge

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Related Compounds

4-[[3-(3-cyanopropoxy)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 75514793
(2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97274515
methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
CID 45205503
(2R)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97285580
(2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97285581
1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol
CID 172656826
1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
CID 72839922
(2S)-1-[3-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97271303
2-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 30738897
1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 4832202
(2S)-3-[3-(piperidin-1-ylmethyl)phenoxy]propane-1,2-diol
CID 70943120
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 2139548

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-hydroxypropoxy]phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[[3-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-hydroxypropoxy]phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide (CID 175641745) is 4-[[3-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-hydroxypropoxy]phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[3-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-hydroxypropoxy]phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[3-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-hydroxypropoxy]phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(Cc2cccc(OCC(O)CN3C[C@H]4COC[C@H]4C3)c2)CC1.
What is the InChIKey of 4-[[3-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-hydroxypropoxy]phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is NDEQNPXWXVWXHN-WCRBZPEASA-N. The full InChI is InChI=1S/C23H36N4O4/c1-24(2)23(29)27-8-6-25(7-9-27)11-18-4-3-5-22(10-18)31-17-21(28)14-26-12-19-15-30-16-20(19)13-26/h3-5,10,19-21,28H,6-9,11-17H2,1-2H3/t19-,20+,21?.
What are the key properties of 4-[[3-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-hydroxypropoxy]phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[[3-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-hydroxypropoxy]phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 432.57 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-hydroxypropoxy]phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 175641745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).