4-[4-[2-(8-iodooctyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]

C28H34IN5O — CID 143642670

IUPAC4-[4-[2-(8-iodooctyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]
SMILESICCCCCCCCn1nnc(-c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)n1
InChIInChI=1S/C28H34IN5O/c29-17-7-3-1-2-4-8-20-34-32-27(31-33-34)23-13-11-22(12-14-23)25-21-28(15-18-30-19-16-28)35-26-10-6-5-9-24(25)26/h5-6,9-14,21,30H,1-4,7-8,15-20H2
InChIKeyGUKOBCYXTJPLLG-UHFFFAOYSA-N
MW583.52 g/mol
LogP6.06
Rot. Bonds10

About 4-[4-[2-(8-iodooctyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]

4-[4-[2-(8-iodooctyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine] (PubChem CID 143642670) has the molecular formula C28H34IN5O and a molecular weight of 583.52 g/mol. Its IUPAC name is 4-[4-[2-(8-iodooctyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine].

Molecular Properties

Compound Name4-[4-[2-(8-iodooctyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]
PubChem CID143642670
Molecular FormulaC28H34IN5O
Molecular Weight583.52 g/mol
Exact Mass583.18
IUPAC Name4-[4-[2-(8-iodooctyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]
SMILESICCCCCCCCn1nnc(-c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)n1
InChIInChI=1S/C28H34IN5O/c29-17-7-3-1-2-4-8-20-34-32-27(31-33-34)23-13-11-22(12-14-23)25-21-28(15-18-30-19-16-28)35-26-10-6-5-9-24(25)26/h5-6,9-14,21,30H,1-4,7-8,15-20H2
InChIKeyGUKOBCYXTJPLLG-UHFFFAOYSA-N
XLogP6.06
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.52
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]ethanamine
CID 11955546
ethyl 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoate
CID 59674640
methyl 3-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]propanoate
CID 59674678
4-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoic acid
CID 57480993
ethane;4-[4-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]
CID 143304248
methyl 2-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetate
CID 59674596
ethyl 4-bromobutanoate;ethyl 6-bromohexanoate;ethyl 5-bromopentanoate;methyl 2-bromoacetate;methyl 3-bromopropanoate;2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]acetic acid
CID 161334621
4-spiro[chromene-2,4'-piperidine]-4-ylphenol
CID 25129433
S-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)thiohydroxylamine
CID 143029851
N,N'-diamino-4-spiro[chromene-2,4'-piperidine]-4-ylbenzenecarboximidamide
CID 143029921
2-methyl-N-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)propanamide
CID 59674350
N-[6-[amino-[(Z)-[amino-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)methylidene]amino]amino]hexyl]acetamide
CID 143304267

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(8-iodooctyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]?
The IUPAC name of 4-[4-[2-(8-iodooctyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine] (CID 143642670) is 4-[4-[2-(8-iodooctyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine].
What is the SMILES notation for 4-[4-[2-(8-iodooctyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]?
The canonical SMILES for 4-[4-[2-(8-iodooctyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine] is ICCCCCCCCn1nnc(-c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)n1.
What is the InChIKey of 4-[4-[2-(8-iodooctyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]?
The InChIKey is GUKOBCYXTJPLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34IN5O/c29-17-7-3-1-2-4-8-20-34-32-27(31-33-34)23-13-11-22(12-14-23)25-21-28(15-18-30-19-16-28)35-26-10-6-5-9-24(25)26/h5-6,9-14,21,30H,1-4,7-8,15-20H2.
What are the key properties of 4-[4-[2-(8-iodooctyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]?
4-[4-[2-(8-iodooctyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine] has a molecular weight of 583.52 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(8-iodooctyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine] is sourced from PubChem (CID 143642670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).