(1E)-1-[2-methylidene-4-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]prop-2-en-1-ol

C20H21N5O2 — CID 143304602

IUPAC(1E)-1-[2-methylidene-4-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]prop-2-en-1-ol
SMILESC=C/C(O)=C1\C(=C)OC2(C=C1c1ccc(-c3nn[nH]n3)cc1)CCNCC2
InChIInChI=1S/C20H21N5O2/c1-3-17(26)18-13(2)27-20(8-10-21-11-9-20)12-16(18)14-4-6-15(7-5-14)19-22-24-25-23-19/h3-7,12,21,26H,1-2,8-11H2,(H,22,23,24,25)/b18-17-
InChIKeyKERFWBOMSKNNBK-ZCXUNETKSA-N
MW363.42 g/mol
LogP2.91
Rot. Bonds3

About (1E)-1-[2-methylidene-4-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]prop-2-en-1-ol

(1E)-1-[2-methylidene-4-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]prop-2-en-1-ol (PubChem CID 143304602) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is (1E)-1-[2-methylidene-4-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]prop-2-en-1-ol.

Molecular Properties

Compound Name(1E)-1-[2-methylidene-4-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]prop-2-en-1-ol
PubChem CID143304602
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name(1E)-1-[2-methylidene-4-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]prop-2-en-1-ol
SMILESC=C/C(O)=C1\C(=C)OC2(C=C1c1ccc(-c3nn[nH]n3)cc1)CCNCC2
InChIInChI=1S/C20H21N5O2/c1-3-17(26)18-13(2)27-20(8-10-21-11-9-20)12-16(18)14-4-6-15(7-5-14)19-22-24-25-23-19/h3-7,12,21,26H,1-2,8-11H2,(H,22,23,24,25)/b18-17-
InChIKeyKERFWBOMSKNNBK-ZCXUNETKSA-N
XLogP2.91
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethane;4-[4-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]
CID 143304248
N,N-diethyl-6-[(3E)-3-(1-methoxyprop-2-enylidene)-2-methylidene-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]pyridine-3-carboxamide
CID 143304496
N-ethyl-N-[3-(methylamino)propyl]-4-[(3Z)-2-methylidene-3-prop-2-enylidene-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide
CID 143304208
4-[4-(2H-tetrazol-5-yl)phenyl]piperidine
CID 84792848
CID 175020702
CID 175020702
ethane;(E,4Z)-2-ethenyl-4-[4-[4-(ethylcarbamoyl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]but-2-enoic acid
CID 143029935
N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzenesulfonamide;methane;5-methoxy-4-[4-(1-methyltetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine];5-methoxy-4-[4-(2-methyltetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine];5-methoxy-4-[4-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]
CID 157142454
2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]ethanamine
CID 11955546
4-[4-(2H-tetrazol-5-yl)phenyl]-1,2,3,6-tetrahydropyridine;hydrochloride
CID 118995233
5-[4-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]phenyl]-2H-tetrazole
CID 15279617
4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-carboxamide;ethane
CID 143304509
N-[1-(hydroxymethyl)cyclobutyl]-4-(2H-tetrazol-5-yl)benzamide
CID 115878235

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[2-methylidene-4-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]prop-2-en-1-ol?
The IUPAC name of (1E)-1-[2-methylidene-4-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]prop-2-en-1-ol (CID 143304602) is (1E)-1-[2-methylidene-4-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]prop-2-en-1-ol.
What is the SMILES notation for (1E)-1-[2-methylidene-4-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]prop-2-en-1-ol?
The canonical SMILES for (1E)-1-[2-methylidene-4-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]prop-2-en-1-ol is C=C/C(O)=C1\C(=C)OC2(C=C1c1ccc(-c3nn[nH]n3)cc1)CCNCC2.
What is the InChIKey of (1E)-1-[2-methylidene-4-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]prop-2-en-1-ol?
The InChIKey is KERFWBOMSKNNBK-ZCXUNETKSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-3-17(26)18-13(2)27-20(8-10-21-11-9-20)12-16(18)14-4-6-15(7-5-14)19-22-24-25-23-19/h3-7,12,21,26H,1-2,8-11H2,(H,22,23,24,25)/b18-17-.
What are the key properties of (1E)-1-[2-methylidene-4-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]prop-2-en-1-ol?
(1E)-1-[2-methylidene-4-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]prop-2-en-1-ol has a molecular weight of 363.42 g/mol, XLogP of 2.91, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[2-methylidene-4-[4-(2H-tetrazol-5-yl)phenyl]-1-oxa-9-azaspiro[5.5]undec-4-en-3-ylidene]prop-2-en-1-ol is sourced from PubChem (CID 143304602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).