(1R,4E,6R)-N-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-6-hydroxy-N,1-dimethylcyclooct-4-ene-1-carboxamide

C41H42FN5O5 — CID 172602710

IUPAC(1R,4E,6R)-N-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-6-hydroxy-N,1-dimethylcyclooct-4-ene-1-carboxamide
SMILESCN(C(=O)[C@]1(C)CC/C=C\[C@H](O)CC1)c1ccc(Nc2cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C41H42FN5O5/c1-41(16-5-4-7-30(49)14-17-41)40(52)46(3)29-12-13-36(43-22-29)44-34-21-28(23-45(2)38(34)50)31-8-6-9-35(32(31)24-48)47-18-15-26-19-27(25-10-11-25)20-33(42)37(26)39(47)51/h4,6-9,12-13,15,18-23,25,30,48-49H,5,10-11,14,16-17,24H2,1-3H3,(H,43,44)/b7-4-/t30-,41+/m0/s1
InChIKeyQIXQJMKDYXZIRF-TVARNNRBSA-N
MW703.82 g/mol
LogP6.46
Rot. Bonds8

About (1R,4E,6R)-N-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-6-hydroxy-N,1-dimethylcyclooct-4-ene-1-carboxamide

(1R,4E,6R)-N-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-6-hydroxy-N,1-dimethylcyclooct-4-ene-1-carboxamide (PubChem CID 172602710) has the molecular formula C41H42FN5O5 and a molecular weight of 703.82 g/mol. Its IUPAC name is (1R,4E,6R)-N-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-6-hydroxy-N,1-dimethylcyclooct-4-ene-1-carboxamide.

Molecular Properties

Compound Name(1R,4E,6R)-N-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-6-hydroxy-N,1-dimethylcyclooct-4-ene-1-carboxamide
PubChem CID172602710
Molecular FormulaC41H42FN5O5
Molecular Weight703.82 g/mol
Exact Mass703.32
IUPAC Name(1R,4E,6R)-N-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-6-hydroxy-N,1-dimethylcyclooct-4-ene-1-carboxamide
SMILESCN(C(=O)[C@]1(C)CC/C=C\[C@H](O)CC1)c1ccc(Nc2cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C41H42FN5O5/c1-41(16-5-4-7-30(49)14-17-41)40(52)46(3)29-12-13-36(43-22-29)44-34-21-28(23-45(2)38(34)50)31-8-6-9-35(32(31)24-48)47-18-15-26-19-27(25-10-11-25)20-33(42)37(26)39(47)51/h4,6-9,12-13,15,18-23,25,30,48-49H,5,10-11,14,16-17,24H2,1-3H3,(H,43,44)/b7-4-/t30-,41+/m0/s1
InChIKeyQIXQJMKDYXZIRF-TVARNNRBSA-N
XLogP6.46
TPSA129.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.82
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,4E,6R)-N-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-6-hydroxy-N,1-dimethylcyclooct-4-ene-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
CID 46909288
N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide
CID 155787469
8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6-(1-methylcyclopropyl)isoquinolin-1-one
CID 46908027
3-[7-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155787473
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
CID 44546621
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperidin-4-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]phthalazin-1-one
CID 46908322
N-[2-[2-[2-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide
CID 159485930
N-[[3-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
CID 144821748
(2S,4R)-1-[(2S)-2-[3-[2-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155787442
6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-(methylamino)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
CID 44546935
2-[3-[5-[[5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-prop-1-en-2-ylphthalazin-1-one
CID 89029727
2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;hydrochloride
CID 121468986

Frequently Asked Questions

What is the IUPAC name of (1R,4E,6R)-N-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-6-hydroxy-N,1-dimethylcyclooct-4-ene-1-carboxamide?
The IUPAC name of (1R,4E,6R)-N-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-6-hydroxy-N,1-dimethylcyclooct-4-ene-1-carboxamide (CID 172602710) is (1R,4E,6R)-N-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-6-hydroxy-N,1-dimethylcyclooct-4-ene-1-carboxamide.
What is the SMILES notation for (1R,4E,6R)-N-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-6-hydroxy-N,1-dimethylcyclooct-4-ene-1-carboxamide?
The canonical SMILES for (1R,4E,6R)-N-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-6-hydroxy-N,1-dimethylcyclooct-4-ene-1-carboxamide is CN(C(=O)[C@]1(C)CC/C=C\[C@H](O)CC1)c1ccc(Nc2cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)cn(C)c2=O)nc1.
What is the InChIKey of (1R,4E,6R)-N-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-6-hydroxy-N,1-dimethylcyclooct-4-ene-1-carboxamide?
The InChIKey is QIXQJMKDYXZIRF-TVARNNRBSA-N. The full InChI is InChI=1S/C41H42FN5O5/c1-41(16-5-4-7-30(49)14-17-41)40(52)46(3)29-12-13-36(43-22-29)44-34-21-28(23-45(2)38(34)50)31-8-6-9-35(32(31)24-48)47-18-15-26-19-27(25-10-11-25)20-33(42)37(26)39(47)51/h4,6-9,12-13,15,18-23,25,30,48-49H,5,10-11,14,16-17,24H2,1-3H3,(H,43,44)/b7-4-/t30-,41+/m0/s1.
What are the key properties of (1R,4E,6R)-N-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-6-hydroxy-N,1-dimethylcyclooct-4-ene-1-carboxamide?
(1R,4E,6R)-N-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-6-hydroxy-N,1-dimethylcyclooct-4-ene-1-carboxamide has a molecular weight of 703.82 g/mol, XLogP of 6.46, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E,6R)-N-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-6-hydroxy-N,1-dimethylcyclooct-4-ene-1-carboxamide is sourced from PubChem (CID 172602710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).