(2S,3S)-3-hydroxy-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

C22H28ClN5O3 — CID 127051152

IUPAC(2S,3S)-3-hydroxy-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CC[C@H](O)[C@H]1c1nc(-c2ccc3cc(OCCCCC)ccc3c2)no1
InChIInChI=1S/C22H27N5O3.ClH/c1-2-3-4-11-29-17-8-7-14-12-16(6-5-15(14)13-17)20-25-21(30-26-20)19-18(28)9-10-27(19)22(23)24;/h5-8,12-13,18-19,28H,2-4,9-11H2,1H3,(H3,23,24);1H/t18-,19-;/m0./s1
InChIKeySYUYODDXPKNMOE-HLRBRJAUSA-N
MW445.95 g/mol
LogP3.88
Rot. Bonds7

About (2S,3S)-3-hydroxy-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

(2S,3S)-3-hydroxy-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 127051152) has the molecular formula C22H28ClN5O3 and a molecular weight of 445.95 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
PubChem CID127051152
Molecular FormulaC22H28ClN5O3
Molecular Weight445.95 g/mol
Exact Mass445.19
IUPAC Name(2S,3S)-3-hydroxy-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CC[C@H](O)[C@H]1c1nc(-c2ccc3cc(OCCCCC)ccc3c2)no1
InChIInChI=1S/C22H27N5O3.ClH/c1-2-3-4-11-29-17-8-7-14-12-16(6-5-15(14)13-17)20-25-21(30-26-20)19-18(28)9-10-27(19)22(23)24;/h5-8,12-13,18-19,28H,2-4,9-11H2,1H3,(H3,23,24);1H/t18-,19-;/m0./s1
InChIKeySYUYODDXPKNMOE-HLRBRJAUSA-N
XLogP3.88
TPSA121.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 127052139
(2S)-2-[3-[6-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 127050232
(2S,3S)-3-hydroxy-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 127051153
(2S)-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 127052140
SLM6031434 HCl
CID 134812833
(2R,3S)-3-hydroxy-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 137651095
(2R)-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 137653958
(2S)-2-[3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 155524292
(2S)-2-[3-[3-cyclopropyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 155524444
(2S)-2-[3-[3-propyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 155528975
(2S)-2-[3-[3-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 155531486
(2S)-2-[3-[3-prop-2-enyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 155536233

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The IUPAC name of (2S,3S)-3-hydroxy-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (CID 127051152) is (2S,3S)-3-hydroxy-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CC[C@H](O)[C@H]1c1nc(-c2ccc3cc(OCCCCC)ccc3c2)no1.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The InChIKey is SYUYODDXPKNMOE-HLRBRJAUSA-N. The full InChI is InChI=1S/C22H27N5O3.ClH/c1-2-3-4-11-29-17-8-7-14-12-16(6-5-15(14)13-17)20-25-21(30-26-20)19-18(28)9-10-27(19)22(23)24;/h5-8,12-13,18-19,28H,2-4,9-11H2,1H3,(H3,23,24);1H/t18-,19-;/m0./s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
(2S,3S)-3-hydroxy-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 445.95 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 127051152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).