(2R)-2-[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-2-[(1S)-1-(3-chloro-2-pyridin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde

C27H36ClN3O5 — CID 87648243

IUPAC(2R)-2-[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-2-[(1S)-1-(3-chloro-2-pyridin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
SMILESCOCCCC[C@](O)(c1cccc(Cl)c1-c1cccnc1)[C@@]1([C@H]2C[C@@H](N)[C@@H](O)C2)CN(C=O)CCO1
InChIInChI=1S/C27H36ClN3O5/c1-35-12-3-2-9-26(34,21-7-4-8-22(28)25(21)19-6-5-10-30-16-19)27(17-31(18-32)11-13-36-27)20-14-23(29)24(33)15-20/h4-8,10,16,18,20,23-24,33-34H,2-3,9,11-15,17,29H2,1H3/t20-,23+,24-,26-,27-/m0/s1
InChIKeyFABOLMHJQPUUAG-ABCFHRTJSA-N
MW518.05 g/mol
LogP2.73
Rot. Bonds10

About (2R)-2-[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-2-[(1S)-1-(3-chloro-2-pyridin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde

(2R)-2-[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-2-[(1S)-1-(3-chloro-2-pyridin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde (PubChem CID 87648243) has the molecular formula C27H36ClN3O5 and a molecular weight of 518.05 g/mol. Its IUPAC name is (2R)-2-[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-2-[(1S)-1-(3-chloro-2-pyridin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name(2R)-2-[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-2-[(1S)-1-(3-chloro-2-pyridin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
PubChem CID87648243
Molecular FormulaC27H36ClN3O5
Molecular Weight518.05 g/mol
Exact Mass517.23
IUPAC Name(2R)-2-[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-2-[(1S)-1-(3-chloro-2-pyridin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
SMILESCOCCCC[C@](O)(c1cccc(Cl)c1-c1cccnc1)[C@@]1([C@H]2C[C@@H](N)[C@@H](O)C2)CN(C=O)CCO1
InChIInChI=1S/C27H36ClN3O5/c1-35-12-3-2-9-26(34,21-7-4-8-22(28)25(21)19-6-5-10-30-16-19)27(17-31(18-32)11-13-36-27)20-14-23(29)24(33)15-20/h4-8,10,16,18,20,23-24,33-34H,2-3,9,11-15,17,29H2,1H3/t20-,23+,24-,26-,27-/m0/s1
InChIKeyFABOLMHJQPUUAG-ABCFHRTJSA-N
XLogP2.73
TPSA118.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.05
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-2-[(1S)-1-(3-chloro-2-pyridin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-2-[(1S)-1-(3-chloro-2-pyridin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?
The IUPAC name of (2R)-2-[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-2-[(1S)-1-(3-chloro-2-pyridin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde (CID 87648243) is (2R)-2-[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-2-[(1S)-1-(3-chloro-2-pyridin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde.
What is the SMILES notation for (2R)-2-[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-2-[(1S)-1-(3-chloro-2-pyridin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?
The canonical SMILES for (2R)-2-[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-2-[(1S)-1-(3-chloro-2-pyridin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde is COCCCC[C@](O)(c1cccc(Cl)c1-c1cccnc1)[C@@]1([C@H]2C[C@@H](N)[C@@H](O)C2)CN(C=O)CCO1.
What is the InChIKey of (2R)-2-[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-2-[(1S)-1-(3-chloro-2-pyridin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?
The InChIKey is FABOLMHJQPUUAG-ABCFHRTJSA-N. The full InChI is InChI=1S/C27H36ClN3O5/c1-35-12-3-2-9-26(34,21-7-4-8-22(28)25(21)19-6-5-10-30-16-19)27(17-31(18-32)11-13-36-27)20-14-23(29)24(33)15-20/h4-8,10,16,18,20,23-24,33-34H,2-3,9,11-15,17,29H2,1H3/t20-,23+,24-,26-,27-/m0/s1.
What are the key properties of (2R)-2-[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-2-[(1S)-1-(3-chloro-2-pyridin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?
(2R)-2-[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-2-[(1S)-1-(3-chloro-2-pyridin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde has a molecular weight of 518.05 g/mol, XLogP of 2.73, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-2-[(1S)-1-(3-chloro-2-pyridin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 87648243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).