1-[4-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol

C25H40N2O3 — CID 175644822

IUPAC1-[4-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol
SMILESCC(C)(O)C1CCN(CC(O)COc2ccc(CN3C[C@H]4CCC[C@H]4C3)cc2)CC1
InChIInChI=1S/C25H40N2O3/c1-25(2,29)22-10-12-26(13-11-22)17-23(28)18-30-24-8-6-19(7-9-24)14-27-15-20-4-3-5-21(20)16-27/h6-9,20-23,28-29H,3-5,10-18H2,1-2H3/t20-,21+,23?
InChIKeyNLDZXNPNPVLLMV-TYABSZSSSA-N
MW416.61 g/mol
LogP3.14
Rot. Bonds8

About 1-[4-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol

1-[4-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol (PubChem CID 175644822) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-[4-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol
PubChem CID175644822
Molecular FormulaC25H40N2O3
Molecular Weight416.61 g/mol
Exact Mass416.30
IUPAC Name1-[4-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol
SMILESCC(C)(O)C1CCN(CC(O)COc2ccc(CN3C[C@H]4CCC[C@H]4C3)cc2)CC1
InChIInChI=1S/C25H40N2O3/c1-25(2,29)22-10-12-26(13-11-22)17-23(28)18-30-24-8-6-19(7-9-24)14-27-15-20-4-3-5-21(20)16-27/h6-9,20-23,28-29H,3-5,10-18H2,1-2H3/t20-,21+,23?
InChIKeyNLDZXNPNPVLLMV-TYABSZSSSA-N
XLogP3.14
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol with MolForge

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Related Compounds

1-[4-[(4-aminopiperidin-1-yl)methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol
CID 172668662
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340
(2R)-1-[4-[(4-fluoropiperidin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97284083
2-[1-[3-[4-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide
CID 172671171
(2R)-1-(4-methylpiperazin-1-yl)-3-[4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97281126
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 55466655
1-[4-(aminomethyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 43253309
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
CID 2867039
(2S)-1-(4-chlorophenoxy)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
CID 53464119
1-(4-methoxyphenoxy)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3388778

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol (CID 175644822) is 1-[4-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol is CC(C)(O)C1CCN(CC(O)COc2ccc(CN3C[C@H]4CCC[C@H]4C3)cc2)CC1.
What is the InChIKey of 1-[4-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol?
The InChIKey is NLDZXNPNPVLLMV-TYABSZSSSA-N. The full InChI is InChI=1S/C25H40N2O3/c1-25(2,29)22-10-12-26(13-11-22)17-23(28)18-30-24-8-6-19(7-9-24)14-27-15-20-4-3-5-21(20)16-27/h6-9,20-23,28-29H,3-5,10-18H2,1-2H3/t20-,21+,23?.
What are the key properties of 1-[4-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol?
1-[4-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol has a molecular weight of 416.61 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 175644822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).