(1R,5S,6R)-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine

C18H23N5O — CID 124829224

IUPAC(1R,5S,6R)-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
SMILESC[C@H](N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C18H23N5O/c1-12(13-3-5-14(6-4-13)23-11-19-21-22-23)20-16-15-7-10-24-17(15)18(16)8-2-9-18/h3-6,11-12,15-17,20H,2,7-10H2,1H3/t12-,15-,16+,17+/m0/s1
InChIKeyMQDFCXCGTFELQJ-KKBVYLPWSA-N
MW325.42 g/mol
LogP2.27
Rot. Bonds4

About (1R,5S,6R)-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine

(1R,5S,6R)-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine (PubChem CID 124829224) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is (1R,5S,6R)-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine.

Molecular Properties

Compound Name(1R,5S,6R)-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
PubChem CID124829224
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name(1R,5S,6R)-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
SMILESC[C@H](N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C18H23N5O/c1-12(13-3-5-14(6-4-13)23-11-19-21-22-23)20-16-15-7-10-24-17(15)18(16)8-2-9-18/h3-6,11-12,15-17,20H,2,7-10H2,1H3/t12-,15-,16+,17+/m0/s1
InChIKeyMQDFCXCGTFELQJ-KKBVYLPWSA-N
XLogP2.27
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,5S,6R)-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine with MolForge

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Related Compounds

(1R,5R,6R)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
CID 124864909
(1R,5S,6R)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
CID 124829236
N-[1-(furan-2-yl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
CID 86795758
1-ethyl-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclobutan-1-amine
CID 97338475
N-[1-(4-imidazol-1-ylphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 84588121
cis-(1S,2R)-2-[(R)-ethylsulfinyl]-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclohexan-1-amine
CID 97323461
(1R)-N-[(1,1-dioxothian-4-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
CID 97108380
N-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
CID 75471431
7,7-dimethyl-N-[(1S)-1-phenylethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 81350612
8,8-dimethyl-N-[(1R)-1-pyridin-3-ylethyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 81406737
2-methyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]cyclohexan-1-amine
CID 43194972
1-(1-adamantyloxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride
CID 138961145

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The IUPAC name of (1R,5S,6R)-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine (CID 124829224) is (1R,5S,6R)-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine.
What is the SMILES notation for (1R,5S,6R)-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The canonical SMILES for (1R,5S,6R)-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine is C[C@H](N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of (1R,5S,6R)-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The InChIKey is MQDFCXCGTFELQJ-KKBVYLPWSA-N. The full InChI is InChI=1S/C18H23N5O/c1-12(13-3-5-14(6-4-13)23-11-19-21-22-23)20-16-15-7-10-24-17(15)18(16)8-2-9-18/h3-6,11-12,15-17,20H,2,7-10H2,1H3/t12-,15-,16+,17+/m0/s1.
What are the key properties of (1R,5S,6R)-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
(1R,5S,6R)-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine has a molecular weight of 325.42 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine is sourced from PubChem (CID 124829224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).