1'-[2-hydroxy-2-(4-methylphenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol

C26H29NO3 — CID 16677560

IUPAC1'-[2-hydroxy-2-(4-methylphenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
SMILESCc1ccc(C(O)CN2CCC3(CC2)CC(O)c2ccc4ccccc4c2O3)cc1
InChIInChI=1S/C26H29NO3/c1-18-6-8-20(9-7-18)24(29)17-27-14-12-26(13-15-27)16-23(28)22-11-10-19-4-2-3-5-21(19)25(22)30-26/h2-11,23-24,28-29H,12-17H2,1H3
InChIKeyKAJQPPIXJILCML-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.53
Rot. Bonds3

About 1'-[2-hydroxy-2-(4-methylphenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol

1'-[2-hydroxy-2-(4-methylphenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol (PubChem CID 16677560) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 1'-[2-hydroxy-2-(4-methylphenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol.

Molecular Properties

Compound Name1'-[2-hydroxy-2-(4-methylphenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
PubChem CID16677560
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name1'-[2-hydroxy-2-(4-methylphenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
SMILESCc1ccc(C(O)CN2CCC3(CC2)CC(O)c2ccc4ccccc4c2O3)cc1
InChIInChI=1S/C26H29NO3/c1-18-6-8-20(9-7-18)24(29)17-27-14-12-26(13-15-27)16-23(28)22-11-10-19-4-2-3-5-21(19)25(22)30-26/h2-11,23-24,28-29H,12-17H2,1H3
InChIKeyKAJQPPIXJILCML-UHFFFAOYSA-N
XLogP4.53
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-hydroxy-2-(4-methylphenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol?
The IUPAC name of 1'-[2-hydroxy-2-(4-methylphenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol (CID 16677560) is 1'-[2-hydroxy-2-(4-methylphenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol.
What is the SMILES notation for 1'-[2-hydroxy-2-(4-methylphenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol?
The canonical SMILES for 1'-[2-hydroxy-2-(4-methylphenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol is Cc1ccc(C(O)CN2CCC3(CC2)CC(O)c2ccc4ccccc4c2O3)cc1.
What is the InChIKey of 1'-[2-hydroxy-2-(4-methylphenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol?
The InChIKey is KAJQPPIXJILCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3/c1-18-6-8-20(9-7-18)24(29)17-27-14-12-26(13-15-27)16-23(28)22-11-10-19-4-2-3-5-21(19)25(22)30-26/h2-11,23-24,28-29H,12-17H2,1H3.
What are the key properties of 1'-[2-hydroxy-2-(4-methylphenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol?
1'-[2-hydroxy-2-(4-methylphenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol has a molecular weight of 403.52 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-hydroxy-2-(4-methylphenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol is sourced from PubChem (CID 16677560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).