1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde

C31H34N2O3 — CID 171443023

IUPAC1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde
SMILESCC(C)(O)c1ccc(C2=C(c3ccc(N4CCC(C=O)CC4)cc3)c3ccc(O)cc3CCC2)cn1
InChIInChI=1S/C31H34N2O3/c1-31(2,36)29-13-8-24(19-32-29)27-5-3-4-23-18-26(35)11-12-28(23)30(27)22-6-9-25(10-7-22)33-16-14-21(20-34)15-17-33/h6-13,18-21,35-36H,3-5,14-17H2,1-2H3
InChIKeyCWSAVLQIVJZASN-UHFFFAOYSA-N
MW482.62 g/mol
LogP5.73
Rot. Bonds5

About 1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde

1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde (PubChem CID 171443023) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde
PubChem CID171443023
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC Name1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde
SMILESCC(C)(O)c1ccc(C2=C(c3ccc(N4CCC(C=O)CC4)cc3)c3ccc(O)cc3CCC2)cn1
InChIInChI=1S/C31H34N2O3/c1-31(2,36)29-13-8-24(19-32-29)27-5-3-4-23-18-26(35)11-12-28(23)30(27)22-6-9-25(10-7-22)33-16-14-21(20-34)15-17-33/h6-13,18-21,35-36H,3-5,14-17H2,1-2H3
InChIKeyCWSAVLQIVJZASN-UHFFFAOYSA-N
XLogP5.73
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-[6-(6-cyclopropyl-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde
CID 171443041
5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
CID 171443026
1-[4-[6-(1,3-dimethylpyrazol-4-yl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde
CID 171443075
N-(2,6-dioxopiperidin-3-yl)-N-[[5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methylphenyl]methyl]formamide
CID 170450399
1-[4-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170707093
6-(4-hydroxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalen-2-ol
CID 171637557
5-[4-(4-formylpiperidin-1-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 170705620
(3R)-3-[6-[4-[[1-[4-[6-(6-cyclopropyl-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170450392
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-morpholin-4-ylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 130233408
2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,8-diazaspiro[3.7]undecan-8-yl]acetic acid
CID 164923544
2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid
CID 171719843
1-[4-[(1R,2R)-2-(2,2-dimethylpropyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 174187973

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde (CID 171443023) is 1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde is CC(C)(O)c1ccc(C2=C(c3ccc(N4CCC(C=O)CC4)cc3)c3ccc(O)cc3CCC2)cn1.
What is the InChIKey of 1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde?
The InChIKey is CWSAVLQIVJZASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-31(2,36)29-13-8-24(19-32-29)27-5-3-4-23-18-26(35)11-12-28(23)30(27)22-6-9-25(10-7-22)33-16-14-21(20-34)15-17-33/h6-13,18-21,35-36H,3-5,14-17H2,1-2H3.
What are the key properties of 1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde?
1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde has a molecular weight of 482.62 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 171443023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).