[(2R)-2-[(1R)-1-[4-chloro-3-(3-ethylphenyl)-2-pyridinyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone

C30H42ClN3O4 — CID 25055357

IUPAC[(2R)-2-[(1R)-1-[4-chloro-3-(3-ethylphenyl)-2-pyridinyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone
SMILESCCc1cccc(-c2c(Cl)ccnc2[C@](O)(CCCCOC)[C@H]2CN(C(=O)[C@@H]3CC[C@H](NC)C3)CCO2)c1
InChIInChI=1S/C30H42ClN3O4/c1-4-21-8-7-9-22(18-21)27-25(31)12-14-33-28(27)30(36,13-5-6-16-37-3)26-20-34(15-17-38-26)29(35)23-10-11-24(19-23)32-2/h7-9,12,14,18,23-24,26,32,36H,4-6,10-11,13,15-17,19-20H2,1-3H3/t23-,24+,26-,30+/m1/s1
InChIKeyZWQBZQLHRIBMCD-HVHHDALESA-N
MW544.14 g/mol
LogP4.58
Rot. Bonds11

About [(2R)-2-[(1R)-1-[4-chloro-3-(3-ethylphenyl)-2-pyridinyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone

[(2R)-2-[(1R)-1-[4-chloro-3-(3-ethylphenyl)-2-pyridinyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone (PubChem CID 25055357) has the molecular formula C30H42ClN3O4 and a molecular weight of 544.14 g/mol. Its IUPAC name is [(2R)-2-[(1R)-1-[4-chloro-3-(3-ethylphenyl)-2-pyridinyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone.

Molecular Properties

Compound Name[(2R)-2-[(1R)-1-[4-chloro-3-(3-ethylphenyl)-2-pyridinyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone
PubChem CID25055357
Molecular FormulaC30H42ClN3O4
Molecular Weight544.14 g/mol
Exact Mass543.29
IUPAC Name[(2R)-2-[(1R)-1-[4-chloro-3-(3-ethylphenyl)-2-pyridinyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone
SMILESCCc1cccc(-c2c(Cl)ccnc2[C@](O)(CCCCOC)[C@H]2CN(C(=O)[C@@H]3CC[C@H](NC)C3)CCO2)c1
InChIInChI=1S/C30H42ClN3O4/c1-4-21-8-7-9-22(18-21)27-25(31)12-14-33-28(27)30(36,13-5-6-16-37-3)26-20-34(15-17-38-26)29(35)23-10-11-24(19-23)32-2/h7-9,12,14,18,23-24,26,32,36H,4-6,10-11,13,15-17,19-20H2,1-3H3/t23-,24+,26-,30+/m1/s1
InChIKeyZWQBZQLHRIBMCD-HVHHDALESA-N
XLogP4.58
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.14
LogP ≤ 54.58
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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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1R)-1-[4-chloro-3-(3-ethylphenyl)-2-pyridinyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone?
The IUPAC name of [(2R)-2-[(1R)-1-[4-chloro-3-(3-ethylphenyl)-2-pyridinyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone (CID 25055357) is [(2R)-2-[(1R)-1-[4-chloro-3-(3-ethylphenyl)-2-pyridinyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone.
What is the SMILES notation for [(2R)-2-[(1R)-1-[4-chloro-3-(3-ethylphenyl)-2-pyridinyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone?
The canonical SMILES for [(2R)-2-[(1R)-1-[4-chloro-3-(3-ethylphenyl)-2-pyridinyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone is CCc1cccc(-c2c(Cl)ccnc2[C@](O)(CCCCOC)[C@H]2CN(C(=O)[C@@H]3CC[C@H](NC)C3)CCO2)c1.
What is the InChIKey of [(2R)-2-[(1R)-1-[4-chloro-3-(3-ethylphenyl)-2-pyridinyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone?
The InChIKey is ZWQBZQLHRIBMCD-HVHHDALESA-N. The full InChI is InChI=1S/C30H42ClN3O4/c1-4-21-8-7-9-22(18-21)27-25(31)12-14-33-28(27)30(36,13-5-6-16-37-3)26-20-34(15-17-38-26)29(35)23-10-11-24(19-23)32-2/h7-9,12,14,18,23-24,26,32,36H,4-6,10-11,13,15-17,19-20H2,1-3H3/t23-,24+,26-,30+/m1/s1.
What are the key properties of [(2R)-2-[(1R)-1-[4-chloro-3-(3-ethylphenyl)-2-pyridinyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone?
[(2R)-2-[(1R)-1-[4-chloro-3-(3-ethylphenyl)-2-pyridinyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone has a molecular weight of 544.14 g/mol, XLogP of 4.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1R)-1-[4-chloro-3-(3-ethylphenyl)-2-pyridinyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone is sourced from PubChem (CID 25055357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).