2-cyclopropyl-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,7-dimethyl-3H-isoindole-1-carbaldehyde

C27H33FN2O — CID 174560849

IUPAC2-cyclopropyl-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,7-dimethyl-3H-isoindole-1-carbaldehyde
SMILESCc1cc(CC2CCN(Cc3cccc(F)c3)CC2)cc2c1C(C)(C=O)N(C1CC1)C2
InChIInChI=1S/C27H33FN2O/c1-19-12-22(14-23-17-30(25-6-7-25)27(2,18-31)26(19)23)13-20-8-10-29(11-9-20)16-21-4-3-5-24(28)15-21/h3-5,12,14-15,18,20,25H,6-11,13,16-17H2,1-2H3
InChIKeyFDQLCIHQPFPRTQ-UHFFFAOYSA-N
MW420.57 g/mol
LogP4.98
Rot. Bonds6

About 2-cyclopropyl-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,7-dimethyl-3H-isoindole-1-carbaldehyde

2-cyclopropyl-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,7-dimethyl-3H-isoindole-1-carbaldehyde (PubChem CID 174560849) has the molecular formula C27H33FN2O and a molecular weight of 420.57 g/mol. Its IUPAC name is 2-cyclopropyl-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,7-dimethyl-3H-isoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-cyclopropyl-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,7-dimethyl-3H-isoindole-1-carbaldehyde
PubChem CID174560849
Molecular FormulaC27H33FN2O
Molecular Weight420.57 g/mol
Exact Mass420.26
IUPAC Name2-cyclopropyl-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,7-dimethyl-3H-isoindole-1-carbaldehyde
SMILESCc1cc(CC2CCN(Cc3cccc(F)c3)CC2)cc2c1C(C)(C=O)N(C1CC1)C2
InChIInChI=1S/C27H33FN2O/c1-19-12-22(14-23-17-30(25-6-7-25)27(2,18-31)26(19)23)13-20-8-10-29(11-9-20)16-21-4-3-5-24(28)15-21/h3-5,12,14-15,18,20,25H,6-11,13,16-17H2,1-2H3
InChIKeyFDQLCIHQPFPRTQ-UHFFFAOYSA-N
XLogP4.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-cyclopropyl-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,7-dimethyl-3H-isoindole-1-carbaldehyde with MolForge

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Related Compounds

ethane;4-[(3-fluorophenyl)methyl]-1-methylpiperidine
CID 163281895
1-[3-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-methylpiperazine
CID 75518320
2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-7-methyl-3H-isoindol-1-one
CID 140559864
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 62593443
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 62593105
2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide
CID 158389197
N-(2,5-dimethylphenyl)-1-[(3-fluorophenyl)methyl]piperidin-4-amine
CID 3665412
1-(1-benzylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine
CID 1361233
1-[(3-fluorophenyl)methyl]-4-(pyrazol-1-ylmethyl)piperidine
CID 90495312
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
4-[(3,5-difluorophenyl)methyl]-1-methylpiperidine
CID 155020969
(5S)-3-but-2-ynyl-5-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 42459377

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,7-dimethyl-3H-isoindole-1-carbaldehyde?
The IUPAC name of 2-cyclopropyl-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,7-dimethyl-3H-isoindole-1-carbaldehyde (CID 174560849) is 2-cyclopropyl-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,7-dimethyl-3H-isoindole-1-carbaldehyde.
What is the SMILES notation for 2-cyclopropyl-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,7-dimethyl-3H-isoindole-1-carbaldehyde?
The canonical SMILES for 2-cyclopropyl-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,7-dimethyl-3H-isoindole-1-carbaldehyde is Cc1cc(CC2CCN(Cc3cccc(F)c3)CC2)cc2c1C(C)(C=O)N(C1CC1)C2.
What is the InChIKey of 2-cyclopropyl-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,7-dimethyl-3H-isoindole-1-carbaldehyde?
The InChIKey is FDQLCIHQPFPRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O/c1-19-12-22(14-23-17-30(25-6-7-25)27(2,18-31)26(19)23)13-20-8-10-29(11-9-20)16-21-4-3-5-24(28)15-21/h3-5,12,14-15,18,20,25H,6-11,13,16-17H2,1-2H3.
What are the key properties of 2-cyclopropyl-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,7-dimethyl-3H-isoindole-1-carbaldehyde?
2-cyclopropyl-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,7-dimethyl-3H-isoindole-1-carbaldehyde has a molecular weight of 420.57 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,7-dimethyl-3H-isoindole-1-carbaldehyde is sourced from PubChem (CID 174560849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).