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

C24H25N5O3 — CID 57480993

IUPAC4-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoic acid
SMILESO=C(O)CCCn1nnc(-c2cccc(C3=CC4(CCNCC4)Oc4ccccc43)c2)n1
InChIInChI=1S/C24H25N5O3/c30-22(31)9-4-14-29-27-23(26-28-29)18-6-3-5-17(15-18)20-16-24(10-12-25-13-11-24)32-21-8-2-1-7-19(20)21/h1-3,5-8,15-16,25H,4,9-14H2,(H,30,31)
InChIKeyBBGLNGAHHZVVLH-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.15
Rot. Bonds6

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

4-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoic acid (PubChem CID 57480993) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoic acid
PubChem CID57480993
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name4-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoic acid
SMILESO=C(O)CCCn1nnc(-c2cccc(C3=CC4(CCNCC4)Oc4ccccc43)c2)n1
InChIInChI=1S/C24H25N5O3/c30-22(31)9-4-14-29-27-23(26-28-29)18-6-3-5-17(15-18)20-16-24(10-12-25-13-11-24)32-21-8-2-1-7-19(20)21/h1-3,5-8,15-16,25H,4,9-14H2,(H,30,31)
InChIKeyBBGLNGAHHZVVLH-UHFFFAOYSA-N
XLogP3.15
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoic acid (CID 57480993) is 4-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoic acid is O=C(O)CCCn1nnc(-c2cccc(C3=CC4(CCNCC4)Oc4ccccc43)c2)n1.
What is the InChIKey of 4-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoic acid?
The InChIKey is BBGLNGAHHZVVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c30-22(31)9-4-14-29-27-23(26-28-29)18-6-3-5-17(15-18)20-16-24(10-12-25-13-11-24)32-21-8-2-1-7-19(20)21/h1-3,5-8,15-16,25H,4,9-14H2,(H,30,31).
What are the key properties of 4-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoic acid?
4-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoic acid has a molecular weight of 431.50 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoic acid is sourced from PubChem (CID 57480993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).