(3S,5R,10S)-3-[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane

C23H26N4O2 — CID 57283437

IUPAC(3S,5R,10S)-3-[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
SMILESCOc1ccc(-c2ncn[nH]2)cc1[C@H]1CO[C@]2(CCCN[C@H]2c2ccccc2)C1
InChIInChI=1S/C23H26N4O2/c1-28-20-9-8-17(22-25-15-26-27-22)12-19(20)18-13-23(29-14-18)10-5-11-24-21(23)16-6-3-2-4-7-16/h2-4,6-9,12,15,18,21,24H,5,10-11,13-14H2,1H3,(H,25,26,27)/t18-,21+,23-/m1/s1
InChIKeyIJHGMVZRTRAKIK-RZFNWQHOSA-N
MW390.49 g/mol
LogP3.85
Rot. Bonds4

About (3S,5R,10S)-3-[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane

(3S,5R,10S)-3-[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane (PubChem CID 57283437) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (3S,5R,10S)-3-[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S,5R,10S)-3-[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
PubChem CID57283437
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name(3S,5R,10S)-3-[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
SMILESCOc1ccc(-c2ncn[nH]2)cc1[C@H]1CO[C@]2(CCCN[C@H]2c2ccccc2)C1
InChIInChI=1S/C23H26N4O2/c1-28-20-9-8-17(22-25-15-26-27-22)12-19(20)18-13-23(29-14-18)10-5-11-24-21(23)16-6-3-2-4-7-16/h2-4,6-9,12,15,18,21,24H,5,10-11,13-14H2,1H3,(H,25,26,27)/t18-,21+,23-/m1/s1
InChIKeyIJHGMVZRTRAKIK-RZFNWQHOSA-N
XLogP3.85
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S,10S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
CID 70231803
2-[4-methoxy-3-(10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl)phenyl]propanoic acid
CID 54151733
(10S)-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
CID 70300409
(3S,5R,10S)-10-phenyl-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane
CID 57264884
(3R,5R,10S)-3,10-diphenyl-1-oxa-9-azaspiro[4.5]decane
CID 56997577
4-(difluoromethoxy)-3-[(3S,5R,10S)-10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl]benzonitrile
CID 57117466
(3S,5S)-10-phenyl-3-[2-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane
CID 70270819
(3R,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane;hydrochloride
CID 20651459
(3S,5R,10S)-10-phenyl-3-[2-(trifluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]decane
CID 57313426
(3S,5R,10S)-10-phenyl-3-[2-propan-2-yloxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]decane
CID 57058603
(3R,5R,10S)-10-phenyl-3-[2-pyrazin-2-yl-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane
CID 56974811
(3R,5R,10S)-3-[2-(5-methyl-3H-1,2-oxazol-2-yl)-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
CID 139860366

Frequently Asked Questions

What is the IUPAC name of (3S,5R,10S)-3-[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3S,5R,10S)-3-[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane (CID 57283437) is (3S,5R,10S)-3-[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3S,5R,10S)-3-[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3S,5R,10S)-3-[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane is COc1ccc(-c2ncn[nH]2)cc1[C@H]1CO[C@]2(CCCN[C@H]2c2ccccc2)C1.
What is the InChIKey of (3S,5R,10S)-3-[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is IJHGMVZRTRAKIK-RZFNWQHOSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-28-20-9-8-17(22-25-15-26-27-22)12-19(20)18-13-23(29-14-18)10-5-11-24-21(23)16-6-3-2-4-7-16/h2-4,6-9,12,15,18,21,24H,5,10-11,13-14H2,1H3,(H,25,26,27)/t18-,21+,23-/m1/s1.
What are the key properties of (3S,5R,10S)-3-[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
(3S,5R,10S)-3-[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 390.49 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,10S)-3-[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 57283437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).