2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde

C30H41ClN2O4 — CID 87732297

IUPAC2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
SMILESCOCCCCC(O)(c1cccc(Cl)c1Oc1ccccc1C)C1CCCN(C=O)C1C1CCC(N)C1
InChIInChI=1S/C30H41ClN2O4/c1-21-9-3-4-13-27(21)37-29-25(10-7-12-26(29)31)30(35,16-5-6-18-36-2)24-11-8-17-33(20-34)28(24)22-14-15-23(32)19-22/h3-4,7,9-10,12-13,20,22-24,28,35H,5-6,8,11,14-19,32H2,1-2H3
InChIKeyLJAYQCOAYDBWJE-UHFFFAOYSA-N
MW529.12 g/mol
LogP5.81
Rot. Bonds11

About 2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde

2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde (PubChem CID 87732297) has the molecular formula C30H41ClN2O4 and a molecular weight of 529.12 g/mol. Its IUPAC name is 2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
PubChem CID87732297
Molecular FormulaC30H41ClN2O4
Molecular Weight529.12 g/mol
Exact Mass528.28
IUPAC Name2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
SMILESCOCCCCC(O)(c1cccc(Cl)c1Oc1ccccc1C)C1CCCN(C=O)C1C1CCC(N)C1
InChIInChI=1S/C30H41ClN2O4/c1-21-9-3-4-13-27(21)37-29-25(10-7-12-26(29)31)30(35,16-5-6-18-36-2)24-11-8-17-33(20-34)28(24)22-14-15-23(32)19-22/h3-4,7,9-10,12-13,20,22-24,28,35H,5-6,8,11,14-19,32H2,1-2H3
InChIKeyLJAYQCOAYDBWJE-UHFFFAOYSA-N
XLogP5.81
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.12
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde?
The IUPAC name of 2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde (CID 87732297) is 2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde?
The canonical SMILES for 2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde is COCCCCC(O)(c1cccc(Cl)c1Oc1ccccc1C)C1CCCN(C=O)C1C1CCC(N)C1.
What is the InChIKey of 2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde?
The InChIKey is LJAYQCOAYDBWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN2O4/c1-21-9-3-4-13-27(21)37-29-25(10-7-12-26(29)31)30(35,16-5-6-18-36-2)24-11-8-17-33(20-34)28(24)22-14-15-23(32)19-22/h3-4,7,9-10,12-13,20,22-24,28,35H,5-6,8,11,14-19,32H2,1-2H3.
What are the key properties of 2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde?
2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde has a molecular weight of 529.12 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 87732297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).