[4-(aminomethyl)phenyl]-[2-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone

C33H36ClN3O4 — CID 68994007

IUPAC[4-(aminomethyl)phenyl]-[2-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
SMILESCOCCCCC(O)(c1cccc(Cl)c1-c1cnc2ccccc2c1)C1CN(C(=O)c2ccc(CN)cc2)CCO1
InChIInChI=1S/C33H36ClN3O4/c1-40-17-5-4-15-33(39,30-22-37(16-18-41-30)32(38)24-13-11-23(20-35)12-14-24)27-8-6-9-28(34)31(27)26-19-25-7-2-3-10-29(25)36-21-26/h2-3,6-14,19,21,30,39H,4-5,15-18,20,22,35H2,1H3
InChIKeyHLVNRCAADOEIME-UHFFFAOYSA-N
MW574.12 g/mol
LogP5.56
Rot. Bonds10

About [4-(aminomethyl)phenyl]-[2-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone

[4-(aminomethyl)phenyl]-[2-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone (PubChem CID 68994007) has the molecular formula C33H36ClN3O4 and a molecular weight of 574.12 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]-[2-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl]-[2-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
PubChem CID68994007
Molecular FormulaC33H36ClN3O4
Molecular Weight574.12 g/mol
Exact Mass573.24
IUPAC Name[4-(aminomethyl)phenyl]-[2-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
SMILESCOCCCCC(O)(c1cccc(Cl)c1-c1cnc2ccccc2c1)C1CN(C(=O)c2ccc(CN)cc2)CCO1
InChIInChI=1S/C33H36ClN3O4/c1-40-17-5-4-15-33(39,30-22-37(16-18-41-30)32(38)24-13-11-23(20-35)12-14-24)27-8-6-9-28(34)31(27)26-19-25-7-2-3-10-29(25)36-21-26/h2-3,6-14,19,21,30,39H,4-5,15-18,20,22,35H2,1H3
InChIKeyHLVNRCAADOEIME-UHFFFAOYSA-N
XLogP5.56
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.12
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1R)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
CID 87647015
[4-(aminomethyl)phenyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 25095044
(2R)-2-[(1R)-1-[3-chloro-2-[3-(methoxymethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
CID 87648135
(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-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 25057705
[(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
[(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
1-[3-chloro-2-(3-chlorophenyl)phenyl]-5-methoxy-1-[(2R)-morpholin-2-yl]pentan-1-ol
CID 68691607
methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 68517662
(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
CID 87647581

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]-[2-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?
The IUPAC name of [4-(aminomethyl)phenyl]-[2-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone (CID 68994007) is [4-(aminomethyl)phenyl]-[2-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone.
What is the SMILES notation for [4-(aminomethyl)phenyl]-[2-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?
The canonical SMILES for [4-(aminomethyl)phenyl]-[2-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone is COCCCCC(O)(c1cccc(Cl)c1-c1cnc2ccccc2c1)C1CN(C(=O)c2ccc(CN)cc2)CCO1.
What is the InChIKey of [4-(aminomethyl)phenyl]-[2-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?
The InChIKey is HLVNRCAADOEIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O4/c1-40-17-5-4-15-33(39,30-22-37(16-18-41-30)32(38)24-13-11-23(20-35)12-14-24)27-8-6-9-28(34)31(27)26-19-25-7-2-3-10-29(25)36-21-26/h2-3,6-14,19,21,30,39H,4-5,15-18,20,22,35H2,1H3.
What are the key properties of [4-(aminomethyl)phenyl]-[2-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?
[4-(aminomethyl)phenyl]-[2-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone has a molecular weight of 574.12 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl]-[2-[1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone is sourced from PubChem (CID 68994007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).