1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenoxy]propan-2-ol;acetic acid

C26H43N3O8 — CID 172911888

IUPAC1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenoxy]propan-2-ol;acetic acid
SMILESCC(=O)O.CC(=O)O.COc1cc(CN2CCCNCC2)ccc1OCC(O)CN1C[C@H]2COC[C@H]2C1
InChIInChI=1S/C22H35N3O4.2C2H4O2/c1-27-22-9-17(10-24-7-2-5-23-6-8-24)3-4-21(22)29-16-20(26)13-25-11-18-14-28-15-19(18)12-25;2*1-2(3)4/h3-4,9,18-20,23,26H,2,5-8,10-16H2,1H3;2*1H3,(H,3,4)/t18-,19+,20?;;
InChIKeyPFJWRURPDXDJFU-RILKGCGQSA-N
MW525.64 g/mol
LogP0.99
Rot. Bonds8

About 1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenoxy]propan-2-ol;acetic acid

1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenoxy]propan-2-ol;acetic acid (PubChem CID 172911888) has the molecular formula C26H43N3O8 and a molecular weight of 525.64 g/mol. Its IUPAC name is 1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenoxy]propan-2-ol;acetic acid.

Molecular Properties

Compound Name1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenoxy]propan-2-ol;acetic acid
PubChem CID172911888
Molecular FormulaC26H43N3O8
Molecular Weight525.64 g/mol
Exact Mass525.31
IUPAC Name1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenoxy]propan-2-ol;acetic acid
SMILESCC(=O)O.CC(=O)O.COc1cc(CN2CCCNCC2)ccc1OCC(O)CN1C[C@H]2COC[C@H]2C1
InChIInChI=1S/C22H35N3O4.2C2H4O2/c1-27-22-9-17(10-24-7-2-5-23-6-8-24)3-4-21(22)29-16-20(26)13-25-11-18-14-28-15-19(18)12-25;2*1-2(3)4/h3-4,9,18-20,23,26H,2,5-8,10-16H2,1H3;2*1H3,(H,3,4)/t18-,19+,20?;;
InChIKeyPFJWRURPDXDJFU-RILKGCGQSA-N
XLogP0.99
TPSA141.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(piperazin-1-ylmethyl)phenoxy]propan-2-ol
CID 172665918
1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175642732
(2R)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97269962
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride
CID 172910682
4-[[4-[(2S)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one
CID 25456669
4-[[4-[(2R)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one
CID 25456679
1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97276509
1-[[4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidin-4-ol
CID 72870007
1-[[3-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-methoxyphenyl]methyl]piperidine-4-carboxamide
CID 97278013
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
1-[4-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-2-methoxyphenoxy]-3-piperazin-1-ylpropan-2-ol
CID 172667510
1-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72853462

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenoxy]propan-2-ol;acetic acid?
The IUPAC name of 1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenoxy]propan-2-ol;acetic acid (CID 172911888) is 1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenoxy]propan-2-ol;acetic acid.
What is the SMILES notation for 1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenoxy]propan-2-ol;acetic acid?
The canonical SMILES for 1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenoxy]propan-2-ol;acetic acid is CC(=O)O.CC(=O)O.COc1cc(CN2CCCNCC2)ccc1OCC(O)CN1C[C@H]2COC[C@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenoxy]propan-2-ol;acetic acid?
The InChIKey is PFJWRURPDXDJFU-RILKGCGQSA-N. The full InChI is InChI=1S/C22H35N3O4.2C2H4O2/c1-27-22-9-17(10-24-7-2-5-23-6-8-24)3-4-21(22)29-16-20(26)13-25-11-18-14-28-15-19(18)12-25;2*1-2(3)4/h3-4,9,18-20,23,26H,2,5-8,10-16H2,1H3;2*1H3,(H,3,4)/t18-,19+,20?;;.
What are the key properties of 1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenoxy]propan-2-ol;acetic acid?
1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenoxy]propan-2-ol;acetic acid has a molecular weight of 525.64 g/mol, XLogP of 0.99, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenoxy]propan-2-ol;acetic acid is sourced from PubChem (CID 172911888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).