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

C28H31N3O2 — CID 171443075

IUPAC1-[4-[6-(1,3-dimethylpyrazol-4-yl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde
SMILESCc1nn(C)cc1C1=C(c2ccc(N3CCC(C=O)CC3)cc2)c2ccc(O)cc2CCC1
InChIInChI=1S/C28H31N3O2/c1-19-27(17-30(2)29-19)26-5-3-4-22-16-24(33)10-11-25(22)28(26)21-6-8-23(9-7-21)31-14-12-20(18-32)13-15-31/h6-11,16-18,20,33H,3-5,12-15H2,1-2H3
InChIKeyHVGXHRUILLYFPP-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.14
Rot. Bonds4

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

1-[4-[6-(1,3-dimethylpyrazol-4-yl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde (PubChem CID 171443075) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[4-[6-(1,3-dimethylpyrazol-4-yl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-[6-(1,3-dimethylpyrazol-4-yl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde
PubChem CID171443075
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name1-[4-[6-(1,3-dimethylpyrazol-4-yl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde
SMILESCc1nn(C)cc1C1=C(c2ccc(N3CCC(C=O)CC3)cc2)c2ccc(O)cc2CCC1
InChIInChI=1S/C28H31N3O2/c1-19-27(17-30(2)29-19)26-5-3-4-22-16-24(33)10-11-25(22)28(26)21-6-8-23(9-7-21)31-14-12-20(18-32)13-15-31/h6-11,16-18,20,33H,3-5,12-15H2,1-2H3
InChIKeyHVGXHRUILLYFPP-UHFFFAOYSA-N
XLogP5.14
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
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
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-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170707093
5-[4-[4-(3-aminopropyl)-4-propylazepan-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 164923029
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
1-[4-[(1R,2S)-6-hydroxy-2-(1-methylpyrazol-3-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170706893
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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(1,3-dimethylpyrazol-4-yl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 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) is 1-[4-[6-(1,3-dimethylpyrazol-4-yl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-[6-(1,3-dimethylpyrazol-4-yl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-[6-(1,3-dimethylpyrazol-4-yl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde is Cc1nn(C)cc1C1=C(c2ccc(N3CCC(C=O)CC3)cc2)c2ccc(O)cc2CCC1.
What is the InChIKey of 1-[4-[6-(1,3-dimethylpyrazol-4-yl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde?
The InChIKey is HVGXHRUILLYFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-19-27(17-30(2)29-19)26-5-3-4-22-16-24(33)10-11-25(22)28(26)21-6-8-23(9-7-21)31-14-12-20(18-32)13-15-31/h6-11,16-18,20,33H,3-5,12-15H2,1-2H3.
What are the key properties of 1-[4-[6-(1,3-dimethylpyrazol-4-yl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde?
1-[4-[6-(1,3-dimethylpyrazol-4-yl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde has a molecular weight of 441.58 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(1,3-dimethylpyrazol-4-yl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 171443075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).