ethyl 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoate

C26H29N5O3 — CID 59674640

IUPACethyl 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoate
SMILESCCOC(=O)CCCn1nnc(-c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)n1
InChIInChI=1S/C26H29N5O3/c1-2-33-24(32)8-5-17-31-29-25(28-30-31)20-11-9-19(10-12-20)22-18-26(13-15-27-16-14-26)34-23-7-4-3-6-21(22)23/h3-4,6-7,9-12,18,27H,2,5,8,13-17H2,1H3
InChIKeyNTXBNOSZDWJGAA-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.63
Rot. Bonds7

About ethyl 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoate

ethyl 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoate (PubChem CID 59674640) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is ethyl 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoate
PubChem CID59674640
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Nameethyl 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoate
SMILESCCOC(=O)CCCn1nnc(-c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)n1
InChIInChI=1S/C26H29N5O3/c1-2-33-24(32)8-5-17-31-29-25(28-30-31)20-11-9-19(10-12-20)22-18-26(13-15-27-16-14-26)34-23-7-4-3-6-21(22)23/h3-4,6-7,9-12,18,27H,2,5,8,13-17H2,1H3
InChIKeyNTXBNOSZDWJGAA-UHFFFAOYSA-N
XLogP3.63
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoate?
The IUPAC name of ethyl 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoate (CID 59674640) is ethyl 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoate?
The canonical SMILES for ethyl 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoate is CCOC(=O)CCCn1nnc(-c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)n1.
What is the InChIKey of ethyl 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoate?
The InChIKey is NTXBNOSZDWJGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-2-33-24(32)8-5-17-31-29-25(28-30-31)20-11-9-19(10-12-20)22-18-26(13-15-27-16-14-26)34-23-7-4-3-6-21(22)23/h3-4,6-7,9-12,18,27H,2,5,8,13-17H2,1H3.
What are the key properties of ethyl 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoate?
ethyl 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoate has a molecular weight of 459.55 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoate is sourced from PubChem (CID 59674640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).