1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]phenoxy]-3-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol

C24H34N4O3 — CID 176506990

IUPAC1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]phenoxy]-3-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol
SMILESCc1cc(C)n(C2CN(Cc3ccc(OCC(O)CN4C[C@H]5CC[C@@H](C4)O5)cc3)C2)n1
InChIInChI=1S/C24H34N4O3/c1-17-9-18(2)28(25-17)20-11-26(12-20)10-19-3-5-22(6-4-19)30-16-21(29)13-27-14-23-7-8-24(15-27)31-23/h3-6,9,20-21,23-24,29H,7-8,10-16H2,1-2H3/t21?,23-,24+
InChIKeyKDQCZQCQQQHLNJ-DIMPSALBSA-N
MW426.56 g/mol
LogP2.16
Rot. Bonds8

About 1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]phenoxy]-3-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol

1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]phenoxy]-3-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol (PubChem CID 176506990) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]phenoxy]-3-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]phenoxy]-3-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol
PubChem CID176506990
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]phenoxy]-3-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol
SMILESCc1cc(C)n(C2CN(Cc3ccc(OCC(O)CN4C[C@H]5CC[C@@H](C4)O5)cc3)C2)n1
InChIInChI=1S/C24H34N4O3/c1-17-9-18(2)28(25-17)20-11-26(12-20)10-19-3-5-22(6-4-19)30-16-21(29)13-27-14-23-7-8-24(15-27)31-23/h3-6,9,20-21,23-24,29H,7-8,10-16H2,1-2H3/t21?,23-,24+
InChIKeyKDQCZQCQQQHLNJ-DIMPSALBSA-N
XLogP2.16
TPSA62.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]phenoxy]-3-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol with MolForge

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Related Compounds

4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 56781763
1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol
CID 175642538
1-[2-methoxy-5-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 172657582
(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1099341
(2R)-1-(4-methylpiperazin-1-yl)-3-[4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97281126
1-(2,6-dimethylmorpholin-4-yl)-3-(4-ethylphenoxy)propan-2-ol chloride
CID 21237651
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340
1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenoxy]propan-2-ol
CID 176501729
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
1-(4-methoxyphenoxy)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3388778
(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 1351789
(2R)-1-[4-[(4-fluoropiperidin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97284083

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]phenoxy]-3-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol?
The IUPAC name of 1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]phenoxy]-3-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol (CID 176506990) is 1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]phenoxy]-3-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]phenoxy]-3-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol?
The canonical SMILES for 1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]phenoxy]-3-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol is Cc1cc(C)n(C2CN(Cc3ccc(OCC(O)CN4C[C@H]5CC[C@@H](C4)O5)cc3)C2)n1.
What is the InChIKey of 1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]phenoxy]-3-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol?
The InChIKey is KDQCZQCQQQHLNJ-DIMPSALBSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-17-9-18(2)28(25-17)20-11-26(12-20)10-19-3-5-22(6-4-19)30-16-21(29)13-27-14-23-7-8-24(15-27)31-23/h3-6,9,20-21,23-24,29H,7-8,10-16H2,1-2H3/t21?,23-,24+.
What are the key properties of 1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]phenoxy]-3-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol?
1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]phenoxy]-3-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol has a molecular weight of 426.56 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]phenoxy]-3-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol is sourced from PubChem (CID 176506990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).