(2R)-2-[(1R)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde

C26H29ClN2O4 — CID 87647015

IUPAC(2R)-2-[(1R)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
SMILESCOCCCC[C@@](O)(c1cccc(Cl)c1-c1cnc2ccccc2c1)[C@H]1CN(C=O)CCO1
InChIInChI=1S/C26H29ClN2O4/c1-32-13-5-4-11-26(31,24-17-29(18-30)12-14-33-24)21-8-6-9-22(27)25(21)20-15-19-7-2-3-10-23(19)28-16-20/h2-3,6-10,15-16,18,24,31H,4-5,11-14,17H2,1H3/t24-,26-/m1/s1
InChIKeyWFJCOJDVTCJXTF-AOYPEHQESA-N
MW468.98 g/mol
LogP4.42
Rot. Bonds9

About (2R)-2-[(1R)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde

(2R)-2-[(1R)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde (PubChem CID 87647015) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name(2R)-2-[(1R)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
PubChem CID87647015
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC Name(2R)-2-[(1R)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
SMILESCOCCCC[C@@](O)(c1cccc(Cl)c1-c1cnc2ccccc2c1)[C@H]1CN(C=O)CCO1
InChIInChI=1S/C26H29ClN2O4/c1-32-13-5-4-11-26(31,24-17-29(18-30)12-14-33-24)21-8-6-9-22(27)25(21)20-15-19-7-2-3-10-23(19)28-16-20/h2-3,6-10,15-16,18,24,31H,4-5,11-14,17H2,1H3/t24-,26-/m1/s1
InChIKeyWFJCOJDVTCJXTF-AOYPEHQESA-N
XLogP4.42
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 54.42
H-Bond Donors ≤ 51
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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Related Compounds

[4-(aminomethyl)phenyl]-[2-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 68994007
(2R)-2-[(1R)-1-[3-chloro-2-[3-(methoxymethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
CID 87648135
(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
CID 87647581
1-[3-chloro-2-(3-chlorophenyl)phenyl]-5-methoxy-1-[(2R)-morpholin-2-yl]pentan-1-ol
CID 68691607
[(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 25057705
ethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
CID 143558324
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone;(E)-but-2-enedioic acid
CID 56659277
(3-amino-4-hydroxycyclopentyl)-[2-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 68992909
[(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 25057973
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 68990384
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[2-(3-cyclopropylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 68991840
(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
CID 87648181

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?
The IUPAC name of (2R)-2-[(1R)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde (CID 87647015) is (2R)-2-[(1R)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde.
What is the SMILES notation for (2R)-2-[(1R)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?
The canonical SMILES for (2R)-2-[(1R)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde is COCCCC[C@@](O)(c1cccc(Cl)c1-c1cnc2ccccc2c1)[C@H]1CN(C=O)CCO1.
What is the InChIKey of (2R)-2-[(1R)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?
The InChIKey is WFJCOJDVTCJXTF-AOYPEHQESA-N. The full InChI is InChI=1S/C26H29ClN2O4/c1-32-13-5-4-11-26(31,24-17-29(18-30)12-14-33-24)21-8-6-9-22(27)25(21)20-15-19-7-2-3-10-23(19)28-16-20/h2-3,6-10,15-16,18,24,31H,4-5,11-14,17H2,1H3/t24-,26-/m1/s1.
What are the key properties of (2R)-2-[(1R)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?
(2R)-2-[(1R)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde has a molecular weight of 468.98 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 87647015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).