(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-5-butoxy-2-[(3,4-difluorophenyl)methyl]-4-oxopentanamide;methane

C27H33F2N3O3 — CID 167582278

IUPAC(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-5-butoxy-2-[(3,4-difluorophenyl)methyl]-4-oxopentanamide;methane
SMILESC.CCCCOCC(=O)C[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc2c(N)nccc2c1
InChIInChI=1S/C26H29F2N3O3.CH4/c1-2-3-10-34-16-21(32)14-20(11-17-5-7-23(27)24(28)13-17)26(33)31-15-18-4-6-22-19(12-18)8-9-30-25(22)29;/h4-9,12-13,20H,2-3,10-11,14-16H2,1H3,(H2,29,30)(H,31,33);1H4/t20-;/m1./s1
InChIKeyHIHXSGYAIBUSBK-VEIFNGETSA-N
MW485.58 g/mol
LogP4.98
Rot. Bonds12

About (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-5-butoxy-2-[(3,4-difluorophenyl)methyl]-4-oxopentanamide;methane

(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-5-butoxy-2-[(3,4-difluorophenyl)methyl]-4-oxopentanamide;methane (PubChem CID 167582278) has the molecular formula C27H33F2N3O3 and a molecular weight of 485.58 g/mol. Its IUPAC name is (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-5-butoxy-2-[(3,4-difluorophenyl)methyl]-4-oxopentanamide;methane.

Molecular Properties

Compound Name(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-5-butoxy-2-[(3,4-difluorophenyl)methyl]-4-oxopentanamide;methane
PubChem CID167582278
Molecular FormulaC27H33F2N3O3
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Name(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-5-butoxy-2-[(3,4-difluorophenyl)methyl]-4-oxopentanamide;methane
SMILESC.CCCCOCC(=O)C[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc2c(N)nccc2c1
InChIInChI=1S/C26H29F2N3O3.CH4/c1-2-3-10-34-16-21(32)14-20(11-17-5-7-23(27)24(28)13-17)26(33)31-15-18-4-6-22-19(12-18)8-9-30-25(22)29;/h4-9,12-13,20H,2-3,10-11,14-16H2,1H3,(H2,29,30)(H,31,33);1H4/t20-;/m1./s1
InChIKeyHIHXSGYAIBUSBK-VEIFNGETSA-N
XLogP4.98
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-oxo-6-(1,2,4-triazol-1-yl)hexanamide;methane
CID 167618990
(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3,4-difluorophenyl)methyl]-4-(3-methylsulfonylphenyl)-4-oxobutanamide
CID 167575299
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane
CID 167557135
(2S)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propanamide;methane
CID 167666402
methyl 2-[(1-aminoisoquinolin-6-yl)methylamino]-N-ethyl-2-oxoethanimidate
CID 139341030
2-(aminomethyl)-3-(3,4-difluorophenyl)-N-propylpropanamide
CID 62081171
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]pyridazine-3-carboxamide
CID 167544292
6-(methylaminomethyl)isoquinolin-1-amine
CID 139340899
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide
CID 167662067
(2R)-2-amino-N-[(3,4-difluorophenyl)methyl]propanamide
CID 78973210
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 165154235
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide
CID 167556511

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-5-butoxy-2-[(3,4-difluorophenyl)methyl]-4-oxopentanamide;methane?
The IUPAC name of (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-5-butoxy-2-[(3,4-difluorophenyl)methyl]-4-oxopentanamide;methane (CID 167582278) is (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-5-butoxy-2-[(3,4-difluorophenyl)methyl]-4-oxopentanamide;methane.
What is the SMILES notation for (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-5-butoxy-2-[(3,4-difluorophenyl)methyl]-4-oxopentanamide;methane?
The canonical SMILES for (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-5-butoxy-2-[(3,4-difluorophenyl)methyl]-4-oxopentanamide;methane is C.CCCCOCC(=O)C[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc2c(N)nccc2c1.
What is the InChIKey of (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-5-butoxy-2-[(3,4-difluorophenyl)methyl]-4-oxopentanamide;methane?
The InChIKey is HIHXSGYAIBUSBK-VEIFNGETSA-N. The full InChI is InChI=1S/C26H29F2N3O3.CH4/c1-2-3-10-34-16-21(32)14-20(11-17-5-7-23(27)24(28)13-17)26(33)31-15-18-4-6-22-19(12-18)8-9-30-25(22)29;/h4-9,12-13,20H,2-3,10-11,14-16H2,1H3,(H2,29,30)(H,31,33);1H4/t20-;/m1./s1.
What are the key properties of (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-5-butoxy-2-[(3,4-difluorophenyl)methyl]-4-oxopentanamide;methane?
(2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-5-butoxy-2-[(3,4-difluorophenyl)methyl]-4-oxopentanamide;methane has a molecular weight of 485.58 g/mol, XLogP of 4.98, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1-aminoisoquinolin-6-yl)methyl]-5-butoxy-2-[(3,4-difluorophenyl)methyl]-4-oxopentanamide;methane is sourced from PubChem (CID 167582278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).