N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide;6-fluoro-3-methylisoquinoline

C31H39F2N7O3 — CID 143763893

IUPACN-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide;6-fluoro-3-methylisoquinoline
SMILESCC(=O)NCC(CCCN/C(=C/C#N)N(C)C)N(C)C(=O)NCc1cccc(F)c1O.Cc1cc2cc(F)ccc2cn1
InChIInChI=1S/C21H31FN6O3.C10H8FN/c1-15(29)25-14-17(8-6-12-24-19(10-11-23)27(2)3)28(4)21(31)26-13-16-7-5-9-18(22)20(16)30;1-7-4-9-5-10(11)3-2-8(9)6-12-7/h5,7,9-10,17,24,30H,6,8,12-14H2,1-4H3,(H,25,29)(H,26,31);2-6H,1H3/b19-10-;
InChIKeyVVXPASBQFSWJAG-PEZBNFGJSA-N
MW595.70 g/mol
LogP4.16
Rot. Bonds11

About N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide;6-fluoro-3-methylisoquinoline

N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide;6-fluoro-3-methylisoquinoline (PubChem CID 143763893) has the molecular formula C31H39F2N7O3 and a molecular weight of 595.70 g/mol. Its IUPAC name is N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide;6-fluoro-3-methylisoquinoline.

Molecular Properties

Compound NameN-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide;6-fluoro-3-methylisoquinoline
PubChem CID143763893
Molecular FormulaC31H39F2N7O3
Molecular Weight595.70 g/mol
Exact Mass595.31
IUPAC NameN-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide;6-fluoro-3-methylisoquinoline
SMILESCC(=O)NCC(CCCN/C(=C/C#N)N(C)C)N(C)C(=O)NCc1cccc(F)c1O.Cc1cc2cc(F)ccc2cn1
InChIInChI=1S/C21H31FN6O3.C10H8FN/c1-15(29)25-14-17(8-6-12-24-19(10-11-23)27(2)3)28(4)21(31)26-13-16-7-5-9-18(22)20(16)30;1-7-4-9-5-10(11)3-2-8(9)6-12-7/h5,7,9-10,17,24,30H,6,8,12-14H2,1-4H3,(H,25,29)(H,26,31);2-6H,1H3/b19-10-;
InChIKeyVVXPASBQFSWJAG-PEZBNFGJSA-N
XLogP4.16
TPSA133.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide
CID 143763894
1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea;6-fluoro-3-methylisoquinoline;propan-2-one
CID 143764065
N-[(2-chloro-3-fluorophenyl)methyl]formamide;N-[(2R,4S)-2-(dimethylamino)-4-hydroxyhexyl]acetamide;ethane;6-fluoro-3-methylisoquinoline
CID 143763638
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(ethylcarbamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 173080973
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 163632241
2-ethyl-6-fluorophenol;ethyl propanoate;6-fluoro-3-methylisoquinoline;N-methyl-N-(1-prop-1-en-2-yloxyhexan-2-yl)acetamide;propan-2-one
CID 143763984
[3-[(2-aminoacetyl)amino]-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid
CID 91181437
tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate
CID 149085090
3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea
CID 143763798
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(phenylmethoxycarbonylamino)propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid
CID 91544812
[(2S)-8-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-8-cyanoiminooctyl] 3-(6-fluoroisoquinolin-3-yl)propanoate
CID 143764184
1-[(5R)-6-amino-5-hydroxyhexan-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;N-(6-fluoroisoquinolin-3-yl)acetamide;methane
CID 143763501

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide;6-fluoro-3-methylisoquinoline?
The IUPAC name of N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide;6-fluoro-3-methylisoquinoline (CID 143763893) is N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide;6-fluoro-3-methylisoquinoline.
What is the SMILES notation for N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide;6-fluoro-3-methylisoquinoline?
The canonical SMILES for N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide;6-fluoro-3-methylisoquinoline is CC(=O)NCC(CCCN/C(=C/C#N)N(C)C)N(C)C(=O)NCc1cccc(F)c1O.Cc1cc2cc(F)ccc2cn1.
What is the InChIKey of N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide;6-fluoro-3-methylisoquinoline?
The InChIKey is VVXPASBQFSWJAG-PEZBNFGJSA-N. The full InChI is InChI=1S/C21H31FN6O3.C10H8FN/c1-15(29)25-14-17(8-6-12-24-19(10-11-23)27(2)3)28(4)21(31)26-13-16-7-5-9-18(22)20(16)30;1-7-4-9-5-10(11)3-2-8(9)6-12-7/h5,7,9-10,17,24,30H,6,8,12-14H2,1-4H3,(H,25,29)(H,26,31);2-6H,1H3/b19-10-;.
What are the key properties of N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide;6-fluoro-3-methylisoquinoline?
N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide;6-fluoro-3-methylisoquinoline has a molecular weight of 595.70 g/mol, XLogP of 4.16, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide;6-fluoro-3-methylisoquinoline is sourced from PubChem (CID 143763893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).