cyclopentane;4-ethynylbenzaldehyde;1-[(4-ethynylphenyl)methyl]pyrrolidine;methanol

C28H35NO2 — CID 158328899

IUPACcyclopentane;4-ethynylbenzaldehyde;1-[(4-ethynylphenyl)methyl]pyrrolidine;methanol
SMILESC#Cc1ccc(C=O)cc1.C#Cc1ccc(CN2CCCC2)cc1.C1CCCC1.CO
InChIInChI=1S/C13H15N.C9H6O.C5H10.CH4O/c1-2-12-5-7-13(8-6-12)11-14-9-3-4-10-14;1-2-8-3-5-9(7-10)6-4-8;1-2-4-5-3-1;1-2/h1,5-8H,3-4,9-11H2;1,3-7H;1-5H2;2H,1H3
InChIKeyGPTMJHJSJHSACD-UHFFFAOYSA-N
MW417.59 g/mol
LogP5.30
Rot. Bonds3

About cyclopentane;4-ethynylbenzaldehyde;1-[(4-ethynylphenyl)methyl]pyrrolidine;methanol

cyclopentane;4-ethynylbenzaldehyde;1-[(4-ethynylphenyl)methyl]pyrrolidine;methanol (PubChem CID 158328899) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is cyclopentane;4-ethynylbenzaldehyde;1-[(4-ethynylphenyl)methyl]pyrrolidine;methanol.

Molecular Properties

Compound Namecyclopentane;4-ethynylbenzaldehyde;1-[(4-ethynylphenyl)methyl]pyrrolidine;methanol
PubChem CID158328899
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Namecyclopentane;4-ethynylbenzaldehyde;1-[(4-ethynylphenyl)methyl]pyrrolidine;methanol
SMILESC#Cc1ccc(C=O)cc1.C#Cc1ccc(CN2CCCC2)cc1.C1CCCC1.CO
InChIInChI=1S/C13H15N.C9H6O.C5H10.CH4O/c1-2-12-5-7-13(8-6-12)11-14-9-3-4-10-14;1-2-8-3-5-9(7-10)6-4-8;1-2-4-5-3-1;1-2/h1,5-8H,3-4,9-11H2;1,3-7H;1-5H2;2H,1H3
InChIKeyGPTMJHJSJHSACD-UHFFFAOYSA-N
XLogP5.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde
CID 154202644
4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride
CID 87711425
4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294025
4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294026
2-[4-[(4-formylphenyl)methyl]piperazin-1-yl]ethylphosphonous acid
CID 142962773
4-hydroxybenzaldehyde;4-[(4-prop-2-ynoxyphenyl)methyl]morpholine
CID 159794088
1-[(4-methylphenyl)methyl]azepane
CID 3951815
ethane;1-[(4-methylphenyl)methyl]piperidine
CID 143603243
1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine
CID 167080839
2-[4-(piperidin-1-ylmethyl)phenyl]propan-2-ol
CID 82166020
4-(3-piperidin-1-ylprop-1-enyl)benzaldehyde
CID 54341299
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596

Frequently Asked Questions

What is the IUPAC name of cyclopentane;4-ethynylbenzaldehyde;1-[(4-ethynylphenyl)methyl]pyrrolidine;methanol?
The IUPAC name of cyclopentane;4-ethynylbenzaldehyde;1-[(4-ethynylphenyl)methyl]pyrrolidine;methanol (CID 158328899) is cyclopentane;4-ethynylbenzaldehyde;1-[(4-ethynylphenyl)methyl]pyrrolidine;methanol.
What is the SMILES notation for cyclopentane;4-ethynylbenzaldehyde;1-[(4-ethynylphenyl)methyl]pyrrolidine;methanol?
The canonical SMILES for cyclopentane;4-ethynylbenzaldehyde;1-[(4-ethynylphenyl)methyl]pyrrolidine;methanol is C#Cc1ccc(C=O)cc1.C#Cc1ccc(CN2CCCC2)cc1.C1CCCC1.CO.
What is the InChIKey of cyclopentane;4-ethynylbenzaldehyde;1-[(4-ethynylphenyl)methyl]pyrrolidine;methanol?
The InChIKey is GPTMJHJSJHSACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N.C9H6O.C5H10.CH4O/c1-2-12-5-7-13(8-6-12)11-14-9-3-4-10-14;1-2-8-3-5-9(7-10)6-4-8;1-2-4-5-3-1;1-2/h1,5-8H,3-4,9-11H2;1,3-7H;1-5H2;2H,1H3.
What are the key properties of cyclopentane;4-ethynylbenzaldehyde;1-[(4-ethynylphenyl)methyl]pyrrolidine;methanol?
cyclopentane;4-ethynylbenzaldehyde;1-[(4-ethynylphenyl)methyl]pyrrolidine;methanol has a molecular weight of 417.59 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;4-ethynylbenzaldehyde;1-[(4-ethynylphenyl)methyl]pyrrolidine;methanol is sourced from PubChem (CID 158328899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).