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

C31H32N2O2 — CID 171443041

IUPAC1-[4-[6-(6-cyclopropyl-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc(C3=C(c4ccc(C5CC5)nc4)CCCc4cc(O)ccc43)cc2)CC1
InChIInChI=1S/C31H32N2O2/c34-20-21-14-16-33(17-15-21)26-9-6-23(7-10-26)31-28(25-8-13-30(32-19-25)22-4-5-22)3-1-2-24-18-27(35)11-12-29(24)31/h6-13,18-22,35H,1-5,14-17H2
InChIKeyYBUKVLOUFKMNQC-UHFFFAOYSA-N
MW464.61 g/mol
LogP6.38
Rot. Bonds5

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

1-[4-[6-(6-cyclopropyl-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde (PubChem CID 171443041) has the molecular formula C31H32N2O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-[4-[6-(6-cyclopropyl-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-[6-(6-cyclopropyl-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde
PubChem CID171443041
Molecular FormulaC31H32N2O2
Molecular Weight464.61 g/mol
Exact Mass464.25
IUPAC Name1-[4-[6-(6-cyclopropyl-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc(C3=C(c4ccc(C5CC5)nc4)CCCc4cc(O)ccc43)cc2)CC1
InChIInChI=1S/C31H32N2O2/c34-20-21-14-16-33(17-15-21)26-9-6-23(7-10-26)31-28(25-8-13-30(32-19-25)22-4-5-22)3-1-2-24-18-27(35)11-12-29(24)31/h6-13,18-22,35H,1-5,14-17H2
InChIKeyYBUKVLOUFKMNQC-UHFFFAOYSA-N
XLogP6.38
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[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
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
(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-[[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-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170707093
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
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
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
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
5-[4-(2,7-diazaspiro[4.5]decan-7-yl)phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 171719803

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(6-cyclopropyl-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-[6-(6-cyclopropyl-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde (CID 171443041) is 1-[4-[6-(6-cyclopropyl-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-[6-(6-cyclopropyl-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-[6-(6-cyclopropyl-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde is O=CC1CCN(c2ccc(C3=C(c4ccc(C5CC5)nc4)CCCc4cc(O)ccc43)cc2)CC1.
What is the InChIKey of 1-[4-[6-(6-cyclopropyl-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde?
The InChIKey is YBUKVLOUFKMNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O2/c34-20-21-14-16-33(17-15-21)26-9-6-23(7-10-26)31-28(25-8-13-30(32-19-25)22-4-5-22)3-1-2-24-18-27(35)11-12-29(24)31/h6-13,18-22,35H,1-5,14-17H2.
What are the key properties of 1-[4-[6-(6-cyclopropyl-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde?
1-[4-[6-(6-cyclopropyl-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde has a molecular weight of 464.61 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(6-cyclopropyl-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 171443041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).