N-[4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butyl]acetamide

C26H30N6O2 — CID 11955550

IUPACN-[4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butyl]acetamide
SMILESCC(=O)NCCCCn1nnc(-c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)n1
InChIInChI=1S/C26H30N6O2/c1-19(33)28-14-4-5-17-32-30-25(29-31-32)21-10-8-20(9-11-21)23-18-26(12-15-27-16-13-26)34-24-7-3-2-6-22(23)24/h2-3,6-11,18,27H,4-5,12-17H2,1H3,(H,28,33)
InChIKeyFKOVGEGLVDRALB-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.20
Rot. Bonds7

About N-[4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butyl]acetamide

N-[4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butyl]acetamide (PubChem CID 11955550) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butyl]acetamide
PubChem CID11955550
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC NameN-[4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butyl]acetamide
SMILESCC(=O)NCCCCn1nnc(-c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)n1
InChIInChI=1S/C26H30N6O2/c1-19(33)28-14-4-5-17-32-30-25(29-31-32)21-10-8-20(9-11-21)23-18-26(12-15-27-16-13-26)34-24-7-3-2-6-22(23)24/h2-3,6-11,18,27H,4-5,12-17H2,1H3,(H,28,33)
InChIKeyFKOVGEGLVDRALB-UHFFFAOYSA-N
XLogP3.20
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butyl]acetamide?
The IUPAC name of N-[4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butyl]acetamide (CID 11955550) is N-[4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butyl]acetamide.
What is the SMILES notation for N-[4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butyl]acetamide?
The canonical SMILES for N-[4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butyl]acetamide is CC(=O)NCCCCn1nnc(-c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)n1.
What is the InChIKey of N-[4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butyl]acetamide?
The InChIKey is FKOVGEGLVDRALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-19(33)28-14-4-5-17-32-30-25(29-31-32)21-10-8-20(9-11-21)23-18-26(12-15-27-16-13-26)34-24-7-3-2-6-22(23)24/h2-3,6-11,18,27H,4-5,12-17H2,1H3,(H,28,33).
What are the key properties of N-[4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butyl]acetamide?
N-[4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butyl]acetamide has a molecular weight of 458.57 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butyl]acetamide is sourced from PubChem (CID 11955550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).