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

C24H25N5O3 — CID 59674678

IUPACmethyl 3-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]propanoate
SMILESCOC(=O)CCn1nnc(-c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)n1
InChIInChI=1S/C24H25N5O3/c1-31-22(30)10-15-29-27-23(26-28-29)18-8-6-17(7-9-18)20-16-24(11-13-25-14-12-24)32-21-5-3-2-4-19(20)21/h2-9,16,25H,10-15H2,1H3
InChIKeyZTOBULTXMUMIGN-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.85
Rot. Bonds5

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

methyl 3-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]propanoate (PubChem CID 59674678) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is methyl 3-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]propanoate
PubChem CID59674678
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Namemethyl 3-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]propanoate
SMILESCOC(=O)CCn1nnc(-c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)n1
InChIInChI=1S/C24H25N5O3/c1-31-22(30)10-15-29-27-23(26-28-29)18-8-6-17(7-9-18)20-16-24(11-13-25-14-12-24)32-21-5-3-2-4-19(20)21/h2-9,16,25H,10-15H2,1H3
InChIKeyZTOBULTXMUMIGN-UHFFFAOYSA-N
XLogP2.85
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]propanoate?
The IUPAC name of methyl 3-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]propanoate (CID 59674678) is methyl 3-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]propanoate is COC(=O)CCn1nnc(-c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)n1.
What is the InChIKey of methyl 3-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]propanoate?
The InChIKey is ZTOBULTXMUMIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-31-22(30)10-15-29-27-23(26-28-29)18-8-6-17(7-9-18)20-16-24(11-13-25-14-12-24)32-21-5-3-2-4-19(20)21/h2-9,16,25H,10-15H2,1H3.
What are the key properties of methyl 3-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]propanoate?
methyl 3-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]propanoate has a molecular weight of 431.50 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]propanoate is sourced from PubChem (CID 59674678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).