(5S)-9-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

C20H27N3O3 — CID 97186663

IUPAC(5S)-9-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESCOc1ccccc1-n1cc(CN2CCC3(CC2)OCCC[C@@H]3O)cn1
InChIInChI=1S/C20H27N3O3/c1-25-18-6-3-2-5-17(18)23-15-16(13-21-23)14-22-10-8-20(9-11-22)19(24)7-4-12-26-20/h2-3,5-6,13,15,19,24H,4,7-12,14H2,1H3/t19-/m0/s1
InChIKeyWZNJYKXROOQXRB-IBGZPJMESA-N
MW357.45 g/mol
LogP2.39
Rot. Bonds4

About (5S)-9-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

(5S)-9-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol (PubChem CID 97186663) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (5S)-9-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol.

Molecular Properties

Compound Name(5S)-9-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
PubChem CID97186663
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(5S)-9-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESCOc1ccccc1-n1cc(CN2CCC3(CC2)OCCC[C@@H]3O)cn1
InChIInChI=1S/C20H27N3O3/c1-25-18-6-3-2-5-17(18)23-15-16(13-21-23)14-22-10-8-20(9-11-22)19(24)7-4-12-26-20/h2-3,5-6,13,15,19,24H,4,7-12,14H2,1H3/t19-/m0/s1
InChIKeyWZNJYKXROOQXRB-IBGZPJMESA-N
XLogP2.39
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 125011061
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CID 72852084
8-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 74235732
9-[(3-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 175657618
4-[1-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]piperidin-3-yl]morpholine
CID 45219237
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CID 164698709
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CID 156609533
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CID 131935843
(2R)-N-[2-(2-methoxyphenyl)ethyl]-6-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42434992
9-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72839956
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CID 74230143
(5S)-9-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97119868

Frequently Asked Questions

What is the IUPAC name of (5S)-9-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The IUPAC name of (5S)-9-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol (CID 97186663) is (5S)-9-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol.
What is the SMILES notation for (5S)-9-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The canonical SMILES for (5S)-9-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol is COc1ccccc1-n1cc(CN2CCC3(CC2)OCCC[C@@H]3O)cn1.
What is the InChIKey of (5S)-9-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The InChIKey is WZNJYKXROOQXRB-IBGZPJMESA-N. The full InChI is InChI=1S/C20H27N3O3/c1-25-18-6-3-2-5-17(18)23-15-16(13-21-23)14-22-10-8-20(9-11-22)19(24)7-4-12-26-20/h2-3,5-6,13,15,19,24H,4,7-12,14H2,1H3/t19-/m0/s1.
What are the key properties of (5S)-9-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
(5S)-9-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol has a molecular weight of 357.45 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol is sourced from PubChem (CID 97186663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).