methyl 2-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetate

C23H23N5O3 — CID 59674596

IUPACmethyl 2-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetate
SMILESCOC(=O)Cn1nnc(-c2cccc(C3=CC4(CCNCC4)Oc4ccccc43)c2)n1
InChIInChI=1S/C23H23N5O3/c1-30-21(29)15-28-26-22(25-27-28)17-6-4-5-16(13-17)19-14-23(9-11-24-12-10-23)31-20-8-3-2-7-18(19)20/h2-8,13-14,24H,9-12,15H2,1H3
InChIKeyILSKXSFEFKPMFT-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.46
Rot. Bonds4

About methyl 2-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetate

methyl 2-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetate (PubChem CID 59674596) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is methyl 2-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetate
PubChem CID59674596
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Namemethyl 2-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetate
SMILESCOC(=O)Cn1nnc(-c2cccc(C3=CC4(CCNCC4)Oc4ccccc43)c2)n1
InChIInChI=1S/C23H23N5O3/c1-30-21(29)15-28-26-22(25-27-28)17-6-4-5-16(13-17)19-14-23(9-11-24-12-10-23)31-20-8-3-2-7-18(19)20/h2-8,13-14,24H,9-12,15H2,1H3
InChIKeyILSKXSFEFKPMFT-UHFFFAOYSA-N
XLogP2.46
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetate?
The IUPAC name of methyl 2-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetate (CID 59674596) is methyl 2-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetate?
The canonical SMILES for methyl 2-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetate is COC(=O)Cn1nnc(-c2cccc(C3=CC4(CCNCC4)Oc4ccccc43)c2)n1.
What is the InChIKey of methyl 2-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetate?
The InChIKey is ILSKXSFEFKPMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-30-21(29)15-28-26-22(25-27-28)17-6-4-5-16(13-17)19-14-23(9-11-24-12-10-23)31-20-8-3-2-7-18(19)20/h2-8,13-14,24H,9-12,15H2,1H3.
What are the key properties of methyl 2-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetate?
methyl 2-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetate has a molecular weight of 417.47 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetate is sourced from PubChem (CID 59674596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).